ContaminantDB: Showing structure for CHEM045601: 2-(4-bromophenyl)-2-methylpropanoic acid

10933679
  -OEChem-10101916333D

24 24  0     0  0  0  0  0  0999 V2000
    4.6007   -0.4091   -0.1206 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -0.9170    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715   -1.3214   -1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.4984    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.2701    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    0.6024    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594    1.7897   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.6734   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.8587    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    1.2097   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278   -1.0636    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.0047   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.1319   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.3595    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345    0.8850    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -0.3483    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    1.7763   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491    1.8957   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    2.6899   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -1.5964    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    2.1087   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.9553    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    1.7402   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087   -1.6544   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10933679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.2
5 -0.14
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 8 anion
3 4 6 7 hydrophobe
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A6D5AF00000001

> <PUBCHEM_MMFF94_ENERGY>
39.7488

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 16081082680470062912
12932764 1 18412546487937927536
13024252 1 17167867443795435769
13581323 91 17632578253662212974
14128692 85 18270391810329386230
14993402 34 18333448751122936118
15775835 57 18410578344564596016
16945 1 18041006162951947064
19026448 4 17275384279576633304
19837323 101 13696418895085655007
200 152 18259982699611136019
20201158 50 17312822675634049618
20645464 45 15482675671332902551
23402539 116 18334287682336170526
23402655 69 17896589605748373213
23559900 14 17632573800535656898
2748010 2 17898570865571712622
3248919 1 17203326668000315376
5084963 1 18412263956077456680
528886 8 18040431053782723424
8030462 33 17894351064229392964

> <PUBCHEM_SHAPE_MULTIPOLES>
261.74
6.03
1.46
1.11
4.8
0.31
0.19
-1.03
-0.43
-0.5
-0.22
-0.7
-0.13
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.38

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045601: 2-(4-bromophenyl)-2-methylpropanoic acid

Structure for CHEM045601: 2-(4-bromophenyl)-2-methylpropanoic acid