ContaminantDB: Showing structure for CHEM017242: 2-Bromopropionic acid

11729
  -OEChem-10091912193D

11 10  0     1  0  0  0  0  0999 V2000
   -1.7986    1.1268    0.4050 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.5244    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.0847   -0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.3967    0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1064   -1.4381   -0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.1477   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.7681    1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.7811   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -2.3093   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.0466   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -0.1661    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11729

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
11 0.5
2 -0.65
3 -0.57
4 0.29
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
3 1 4 5 hydrophobe
3 2 3 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002DD100000003

> <PUBCHEM_MMFF94_ENERGY>
6.1629

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.375

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15041798970737040435
16714656 1 18119817902226692174
20096714 4 18262252061440722937
21040471 1 18200602384426001161
24536 1 17750231585259597560
29004967 10 16588311527404657280
5943 1 14107048374156163555

> <PUBCHEM_SHAPE_MULTIPOLES>
117.68
2.19
1.47
0.84
0.12
0.43
-0.03
-0.58
0.34
0.53
-0.3
-0.08
-0.05
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
201.566

> <PUBCHEM_SHAPE_VOLUME>
80.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017242: 2-Bromopropionic acid

Structure for CHEM017242: 2-Bromopropionic acid