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3DMET: B00655
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| Entry |
B00655 |
| Name |
3,5-Dibromo-4-hydroxybenzoate |
| Formula |
C7H4Br2O3 |
| Weight |
293.853 |
| Canonical SMILES |
Oc1c(Br)cc(cc1Br)C(=O)[OH-] |
| InChI |
1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10-11H/q-1 |
| COMPOUND |
C03925 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-1
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| Weight |
294.906
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| LogP(o/w) |
3.062
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| SlogP |
1.2807
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| LogS |
-3.43356
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| SMR |
4.78373
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| TPSA (A2) |
60.36
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| Number of rings |
1
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| Number of atoms |
15
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
12
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| Number of bonds |
15
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| Single bonds |
8
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
177.375
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| ASA (A2) |
373.087
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| VSA (A2) |
199.57
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| Density |
1.6683
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
-1.05889
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| angle bend energy |
7.51573
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| electrostatic energy |
-36.9429
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| non-bond energy |
-16.7509
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| out-of-plane energy |
0
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| solvation energy |
-109.841
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| bond stretch-bend energy |
-0.432793
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| torsion energy |
2.53131e-14
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| Van del Waals energy |
20.1921
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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