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3DMET: B01092
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| Entry |
B01092 |
| Name |
3,4-Dihydroxyfluorene |
| Formula |
C13H10O2 |
| Weight |
198.0681 |
| Canonical SMILES |
Oc1ccc2Cc3ccccc3-c2c1O |
| InChI |
1/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 |
| CASRN® |
42523-20-6 |
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2D and 3D structures/descriptors
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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 |
0
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| Weight |
198.220995
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| LogP(o/w) |
3.322
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| SlogP |
2.66897
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| LogS |
-3.55824
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| SMR |
5.80136
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| TPSA (A2) |
40.46
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| Number of rings |
3
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| Number of atoms |
25
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
12
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| Heavy atoms |
15
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| Number of bonds |
27
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| Single bonds |
15
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
193.125
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| ASA (A2) |
391.8830673
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| VSA (A2) |
211.0301379
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| Density |
1.02638703
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| Diameter |
7
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| Dipole (debye) |
0.7696339259
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| Globularity |
0.009069472333
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| Potential energy (kcal/mol) |
53.57011558
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| angle bend energy |
22.08855291
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| electrostatic energy |
-0.4283016145
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| non-bond energy |
27.04905668
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| out-of-plane energy |
0
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| solvation energy |
-10.26729486
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| bond stretch-bend energy |
-0.06785573621
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| torsion energy |
-1.074814906
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| Van del Waals energy |
27.4773583
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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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| judged as |
Completely same chiraliry
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