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3DMET: B00807
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| Entry |
B00807 |
| Name |
Sinapoyl aldehyde; Sinapaldehyde |
| Formula |
C11H12O4 |
| Weight |
208.074 |
| Canonical SMILES |
COc1cc(/C=C/C=O)cc(OC)c1O |
| InChI |
1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ |
| CASRN® |
4206-58-0 |
| COMPOUND |
C05610 |
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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 |
208.213
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| LogP(o/w) |
2.151
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| SlogP |
1.6215
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| LogS |
-1.63562
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| SMR |
5.63088
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| TPSA (A2) |
55.76
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| Number of rings |
1
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| Number of atoms |
27
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| Chiral atoms |
0
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| H-bond acceptor |
4
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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 |
15
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| Number of bonds |
27
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| Single bonds |
19
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| Rotatable single bonds |
4
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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) |
201.25
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| ASA (A2) |
427.659
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| VSA (A2) |
236.526
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| Density |
1.0346
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.0267625
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| Potential energy (kcal/mol) |
56.3111
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| angle bend energy |
19.0758
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| electrostatic energy |
-5.44292
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| non-bond energy |
21.5939
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| out-of-plane energy |
0.000425998
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| solvation energy |
-13.4604
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| bond stretch-bend energy |
3.33392
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| torsion energy |
7.85595
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| Van del Waals energy |
27.0368
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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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