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3DMET: B01047
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| Entry |
B01047 |
| Name |
2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde; (2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate |
| Formula |
C7H8O4 |
| Weight |
156.0423 |
| Canonical SMILES |
C/C(=C/C=C(/O)\C(=O)O)/C=O |
| InChI |
1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+ |
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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 |
156.1369961
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| LogP(o/w) |
0.653
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| SlogP |
0.6581
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| LogS |
-0.3216
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| SMR |
3.81686
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| TPSA (A2) |
74.6
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| Number of rings |
0
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| Number of atoms |
19
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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 |
11
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| Number of bonds |
18
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| Single bonds |
14
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| Rotatable single bonds |
3
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
142.25
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| ASA (A2) |
340.2987869
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| VSA (A2) |
176.3022161
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| Density |
1.097623875
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| Diameter |
7
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| Dipole (debye) |
1.287688004
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| Globularity |
0.05437375406
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| Potential energy (kcal/mol) |
27.21580705
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| angle bend energy |
10.94799624
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| electrostatic energy |
-4.605809023
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| non-bond energy |
8.407675672
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| out-of-plane energy |
0.003478188026
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| solvation energy |
-15.49738446
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| bond stretch-bend energy |
0.7112872865
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| torsion energy |
4.37321915
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| Van del Waals energy |
13.0134847
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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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