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3DMET: B01060
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| Entry |
B01060 |
| Name |
2-Hydroxy-6-oxoocta-2,4,7-trienoate |
| Formula |
C8H8O4 |
| Weight |
168.0423 |
| Canonical SMILES |
OC(=O)/C(=C/C=C/C(=O)C=C)/O |
| InChI |
1/C8H8O4/c1-2-6(9)4-3-5-7(10)8(11)12/h2-5,10H,1H2,(H,11,12)/b4-3+,7-5- |
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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 |
168.1479958
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| LogP(o/w) |
1.071
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| SlogP |
0.8242
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| LogS |
-1.09968
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| SMR |
4.26916
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| TPSA (A2) |
74.6
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| Number of rings |
0
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| Number of atoms |
20
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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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 |
12
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| Number of bonds |
19
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| Single bonds |
14
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| Rotatable single bonds |
4
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| Double bonds |
5
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
157.375
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| ASA (A2) |
375.5644763
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| VSA (A2) |
195.8217626
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| Density |
1.068454303
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| Diameter |
8
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| Dipole (debye) |
0.7388847465
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| Globularity |
0
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| Potential energy (kcal/mol) |
26.19155524
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| angle bend energy |
11.73255115
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| electrostatic energy |
-3.194301081
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| non-bond energy |
9.828408137
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| out-of-plane energy |
0
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| solvation energy |
-16.42162638
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| bond stretch-bend energy |
0.5183261683
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| torsion energy |
1.585999766
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| Van del Waals energy |
13.02270922
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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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