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3DMET: B00443
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| Entry |
B00443 |
| Name |
Perillyl alcohol; (-)-Perillyl alcohol; p-Mentha-1,8-dien-7-ol; (-)-Perillylalcohol |
| Formula |
C10H16O |
| Weight |
152.12 |
| Canonical SMILES |
CC(=C)[C@H]1CCC(=CC1)CO |
| InChI |
1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 |
| CASRN® |
18457-55-1 |
| COMPOUND |
C02452 |
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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 |
0
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| Weight |
152.237
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| LogP(o/w) |
1.075
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| SlogP |
2.2813
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| LogS |
-2.16822
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| SMR |
4.73238
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| TPSA (A2) |
20.23
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| Number of rings |
1
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| Number of atoms |
27
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| Chiral atoms |
1
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| H-bond acceptor |
1
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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 |
0
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| Heavy atoms |
11
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| Number of bonds |
27
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| Single bonds |
25
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| Rotatable single bonds |
2
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
178
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| ASA (A2) |
380.369
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| VSA (A2) |
207.486
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| Density |
0.855264
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.156776
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| Potential energy (kcal/mol) |
13.3645
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| angle bend energy |
3.33711
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| electrostatic energy |
2.54925
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| non-bond energy |
18.7993
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| out-of-plane energy |
0.000415288
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| solvation energy |
-4.40938
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| bond stretch-bend energy |
-0.272824
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| torsion energy |
-12.5616
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| Van del Waals energy |
16.25
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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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