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3DMET: B00806
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| Entry |
B00806 |
| Name |
4-Hydroxycinnamyl aldehyde; p-Coumaraldehyde |
| Formula |
C9H8O2 |
| Weight |
148.0524 |
| Canonical SMILES |
Oc1ccc(/C=C/C=O)cc1 |
| InChI |
1/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ |
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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) |
2.169
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| SlogP |
1.6043
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| LogS |
-1.53486
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| SMR |
4.32048
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| TPSA (A2) |
37.3
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| Number of rings |
1
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| Number of atoms |
19
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| Chiral atoms |
0
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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 |
19
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| Single bonds |
11
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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 |
6
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| Volume (A3) |
150
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| ASA (A2) |
342.6980761
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| VSA (A2) |
176.2020035
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| Density |
0.9877399762
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| Diameter |
8
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| Dipole (debye) |
0.5539260648
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| Globularity |
0
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| Potential energy (kcal/mol) |
24.95437514
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| angle bend energy |
6.552875384
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| electrostatic energy |
-3.787801739
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| non-bond energy |
14.30829845
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| out-of-plane energy |
0
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| solvation energy |
-14.21248644
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| bond stretch-bend energy |
1.26067831
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| torsion energy |
-0.8059998152
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| Van del Waals energy |
18.09610019
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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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