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3DMET: B00312
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| Entry |
B00312 |
| Name |
Urethane; Ethyl carbamate |
| Formula |
C3H7NO2 |
| Weight |
89.0477 |
| Canonical SMILES |
CCOC(=O)N |
| InChI |
1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) |
| CASRN® |
51-79-6 |
| COMPOUND |
C01537 |
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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 |
89.094
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| LogP(o/w) |
-0.186
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| SlogP |
0.1016
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| LogS |
-0.27313
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| SMR |
2.12094
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| TPSA (A2) |
52.32
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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 |
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 |
6
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| Number of bonds |
12
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| Single bonds |
11
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
87.125
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| ASA (A2) |
261.908
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| VSA (A2) |
119.1
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| Density |
1.0226
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| Diameter |
4
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| Dipole (debye) |
0
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| Globularity |
0.0597643
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| Potential energy (kcal/mol) |
-23.5082
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| angle bend energy |
1.48056
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| electrostatic energy |
-29.5364
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| non-bond energy |
-25.1516
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| out-of-plane energy |
0
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| solvation energy |
-5.81037
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| bond stretch-bend energy |
-0.0222569
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| torsion energy |
-1.27206
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| Van del Waals energy |
4.38474
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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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