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3DMET: B00907
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| Entry |
B00907 |
| Name |
1-Butanol; n-Butanol |
| Formula |
C4H10O |
| Weight |
74.0732 |
| Canonical SMILES |
CCCCO |
| InChI |
1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 |
| COMPOUND |
C06142 |
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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 |
74.123
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| LogP(o/w) |
0.993
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| SlogP |
0.7788
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| LogS |
-0.4322
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| SMR |
2.19938
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| TPSA (A2) |
20.23
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| Number of rings |
0
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| Number of atoms |
15
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| Chiral atoms |
0
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| H-bond acceptor |
1
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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 |
0
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| Heavy atoms |
5
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| Number of bonds |
14
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| Single bonds |
14
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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) |
92.75
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| ASA (A2) |
260.455
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| VSA (A2) |
121.766
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| Density |
0.79917
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.112639
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| Potential energy (kcal/mol) |
0.0712205
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| angle bend energy |
1.20164
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| electrostatic energy |
2.13163e-14
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| non-bond energy |
2.28675
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| out-of-plane energy |
0
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| solvation energy |
-4.63182
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| bond stretch-bend energy |
-0.0498065
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| torsion energy |
-5.57768
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| Van del Waals energy |
2.28675
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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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