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3DMET: B00444
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| Entry |
B00444 |
| Name |
Propane-1,3-diol; 1,3-Propanediol; Trimethylene glycol |
| Formula |
C3H8O2 |
| Weight |
76.0524 |
| Canonical SMILES |
OCCCO |
| InChI |
1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 |
| CASRN® |
504-63-2 |
| COMPOUND |
C02457 |
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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 |
76.095
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| LogP(o/w) |
-0.656
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| SlogP |
-0.6389
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| LogS |
0.61277
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| SMR |
1.87886
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| TPSA (A2) |
40.46
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| Number of rings |
0
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| Number of atoms |
13
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| Chiral atoms |
0
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| H-bond acceptor |
2
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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 |
5
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| Number of bonds |
12
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| Single bonds |
12
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| Rotatable single bonds |
2
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
81.25
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| ASA (A2) |
246.774
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| VSA (A2) |
110.682
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| Density |
0.936554
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.112029
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| Potential energy (kcal/mol) |
3.67242
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| angle bend energy |
1.94413
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| electrostatic energy |
-0.692389
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| non-bond energy |
0.953172
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| out-of-plane energy |
0
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| solvation energy |
-11.3032
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| bond stretch-bend energy |
0.119403
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| torsion energy |
-1.25218
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| Van del Waals energy |
1.64556
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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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