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3DMET: B00068
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| Entry |
B00068 |
| Name |
Nitrate; Nitric acid |
| Formula |
HNO3 |
| Weight |
62.9956 |
| Canonical SMILES |
O[N+](=O)[OH-] |
| InChI |
1/H2NO3/c2-1(3)4/h2H,(H,3,4) |
| CASRN® |
7697-37-2 |
| COMPOUND |
C00244 |
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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 |
63.012
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| LogP(o/w) |
-0.114
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| SlogP |
-0.3477
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| LogS |
-0.0717
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| SMR |
0.96232
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| TPSA (A2) |
66.05
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| Number of rings |
0
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| Number of atoms |
5
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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 |
4
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| Number of bonds |
4
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| Single bonds |
3
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| Rotatable single bonds |
0
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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) |
35.625
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| ASA (A2) |
168.282
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| VSA (A2) |
61.7198
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| Density |
1.76876
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
20.4998
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| angle bend energy |
11.3454
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| electrostatic energy |
-19.6927
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| non-bond energy |
-19.7171
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| out-of-plane energy |
0
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| solvation energy |
-23.3465
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| bond stretch-bend energy |
-4.35865
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| torsion energy |
-7.10543e-15
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| Van del Waals energy |
-0.0243721
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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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