ContaminantDB: Showing structure for CHEM063652: 4-Chloro-2-nitrobenzoic acid

80475
  -OEChem-09212616053D

17 17  0     0  0  0  0  0  0999 V2000
    4.0410   -0.1604   -0.0163 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    1.1803   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    1.1986    1.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -2.8537   -0.0112 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0835   -1.4353    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -1.6827    0.0072 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3819    0.7245    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -0.5969    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.7718    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.8708   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.4979    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.1766    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    1.0502    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    2.8058    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.8922   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    2.3241    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    1.3991   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
80475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.63
14 0.15
15 0.15
16 0.15
17 0.5
2 -0.65
3 -0.57
4 -0.52
5 -0.52
6 0.91
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 2 3 13 anion
6 7 8 9 10 11 12 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>
00013A5B00000001

> <PUBCHEM_MMFF94_ENERGY>
46.0457

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.665

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336826506266472150
12138202 97 18408318878550694926
13380535 76 18341891857831164294
14993402 34 18337104579792770268
15775835 57 18187364294297248276
16945 1 18338515236157983528
193761 8 18122908900006047952
20645476 183 17822875112254275390
20871998 184 18201162156151291302
21040471 1 18410856551250568408
21501502 16 18266746964017827356
23235685 24 18342175510092569344
2334 1 18194401315187144264
23552423 10 18044656640424885060
23559900 14 18343025476738113268
241688 4 16248277368625623955
25 1 18046614617178552253
2748010 2 18339086994883652718
5084963 1 18261391212471254988
528886 8 18339920411728098656
6333449 129 18412824698691818906
81228 2 18120931973572120715

> <PUBCHEM_SHAPE_MULTIPOLES>
240.95
4.36
2.25
0.74
2.97
1.22
0.04
-0.61
0
-0.88
-0.01
-0.33
-0.2
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.659

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063652: 4-Chloro-2-nitrobenzoic acid

Structure for CHEM063652: 4-Chloro-2-nitrobenzoic acid