ContaminantDB: Showing structure for CHEM045057: 4-bromo-2,6-difluorobenzoic acid

2773298
  -OEChem-10101916083D

15 15  0     0  0  0  0  0  0999 V2000
    4.0538   -0.0471    0.0099 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.3967    0.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -2.3440   -0.1543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.0531    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    0.9689   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.0270   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.2215    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.1898   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.1994    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.2121   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -0.0173    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.0500   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.1392    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.1686   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -0.9995    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2773298

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 -0.15
11 0.11
12 0.63
13 0.15
14 0.15
15 0.5
2 -0.19
3 -0.19
4 -0.65
5 -0.57
6 0.09
7 0.19
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
002A513200000001

> <PUBCHEM_MMFF94_ENERGY>
26.6359

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18411145761568906674
12897270 3 18339361864121274492
13380535 76 18121493549183531757
14325111 11 18409729560574799028
14614273 12 18045216046703545236
16945 1 18412826880535218252
193761 8 17690841585165861614
20201158 50 18409164381269607031
20588541 1 18343305868470740846
20645476 183 17750252425105971926
20871998 184 18201159952875357446
21040471 1 18339078293152959588
21501502 16 17979639257704201182
23235685 24 18411411791853556092
2334 1 17979634864253188228
23402539 116 18343008983225030622
23402655 69 18196354945861065693
23463225 33 18334573500115660954
23552423 10 18260270745797989302
23559900 14 18343022199572707636
241688 4 15385842382380694018
2748010 2 18124593339019015652
5084963 1 18129663131168351171
528886 8 18411694357567317729
53812653 166 18341609304580077704

> <PUBCHEM_SHAPE_MULTIPOLES>
226.61
4.68
1.92
0.63
2.69
0.04
0
-0.06
0.02
-0.6
0
0.01
-0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.083

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045057: 4-bromo-2,6-difluorobenzoic acid

Structure for CHEM045057: 4-bromo-2,6-difluorobenzoic acid