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3DMET: B01094
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| Entry |
B01094 |
| Name |
3-Hydroxy-1-indanone |
| Formula |
C9H8O2 |
| Weight |
148.0524 |
| Canonical SMILES |
OC1CC(=O)c2ccccc12 |
| InChI |
1/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 |
| CASRN® |
26976-59-0 |
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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 |
148.1609963
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| LogP(o/w) |
0.966
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| SlogP |
1.4019
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| LogS |
-1.49157
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| SMR |
4.04603
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| TPSA (A2) |
37.3
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| Number of rings |
2
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| Number of atoms |
19
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| Chiral atoms |
1
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| H-bond acceptor |
2
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
11
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| Number of bonds |
20
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| Single bonds |
13
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| Rotatable single bonds |
0
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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) |
143.875
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| ASA (A2) |
325.2639942
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| VSA (A2) |
164.167938
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| Density |
1.029789723
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| Diameter |
5
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| Dipole (debye) |
0.7962751776
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| Globularity |
0.05454377306
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| Potential energy (kcal/mol) |
30.11703598
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| angle bend energy |
9.821894931
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| electrostatic energy |
0.1437220816
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| non-bond energy |
13.65393872
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| out-of-plane energy |
0.000427561232
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| solvation energy |
-13.04810129
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| bond stretch-bend energy |
0.4939314344
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| torsion energy |
2.303939104
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| Van del Waals energy |
13.51021663
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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 |
Undefined chiral atoms
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