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3DMET: B00818
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| Entry |
B00818 |
| Name |
5-Hydroxykynurenamine |
| Formula |
C9H12N2O2 |
| Weight |
180.0899 |
| Canonical SMILES |
NCCC(=O)c1cc(O)ccc1N |
| InChI |
1/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2 |
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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 |
180.2069962
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| LogP(o/w) |
-0.14
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| SlogP |
0.5059
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| LogS |
-0.622
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| SMR |
5.05211
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| TPSA (A2) |
89.34
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| Number of rings |
1
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| Number of atoms |
25
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| Chiral atoms |
0
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| H-bond acceptor |
3
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| H-bond donor |
3
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
13
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| Number of bonds |
25
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| Single bonds |
18
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| Rotatable single bonds |
3
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
177.5
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| ASA (A2) |
386.0290408
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| VSA (A2) |
209.9865903
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| Density |
1.015250684
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| Diameter |
7
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| Dipole (debye) |
0.6763265276
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| Globularity |
0.02581390329
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| Potential energy (kcal/mol) |
75.93333515
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| angle bend energy |
6.774730023
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| electrostatic energy |
-11.13637412
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| non-bond energy |
13.60376623
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| out-of-plane energy |
36.96814764
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| solvation energy |
-13.61761568
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| bond stretch-bend energy |
1.938569466
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| torsion energy |
5.371126297
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| Van del Waals energy |
24.74014034
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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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