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3DMET: B01063
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| Entry |
B01063 |
| Name |
cis-Acetylacrylate |
| Formula |
C5H6O3 |
| Weight |
114.0317 |
| Canonical SMILES |
CC(=O)/C=C\C(=O)O |
| InChI |
1/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2- |
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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 |
114.0999972
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| LogP(o/w) |
0.12
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| SlogP |
0.2162
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| LogS |
-0.43091
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| SMR |
2.74568
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| TPSA (A2) |
54.37
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| Number of rings |
0
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| Number of atoms |
14
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| Chiral atoms |
0
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| H-bond acceptor |
3
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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 |
0
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| Heavy atoms |
8
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| Number of bonds |
13
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| Single bonds |
10
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| Rotatable single bonds |
2
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
105.5
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| ASA (A2) |
282.064103
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| VSA (A2) |
133.7601523
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| Density |
1.081516562
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| Diameter |
5
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| Dipole (debye) |
1.041085782
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| Globularity |
0.06101788119
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| Potential energy (kcal/mol) |
6.54949496
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| angle bend energy |
10.03515798
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| electrostatic energy |
-16.72901483
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| non-bond energy |
-10.1271757
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| out-of-plane energy |
0.0295077875
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| solvation energy |
-15.74801771
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| bond stretch-bend energy |
0.2581280907
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| torsion energy |
5.4065831
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| Van del Waals energy |
6.601839131
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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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