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3DMET: B00094
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| Entry |
B00094 |
| Name |
Urate; Uric acid |
| Formula |
C5H4N4O3 |
| Weight |
168.028 |
| Canonical SMILES |
O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1 |
| InChI |
1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) |
| CASRN® |
69-93-2 |
| COMPOUND |
C00366 |
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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 |
168.112
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| LogP(o/w) |
-1.692
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| SlogP |
-1.6923
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| LogS |
-0.99599
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| SMR |
3.53678
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| TPSA (A2) |
99.33
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| Number of rings |
2
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| Number of atoms |
16
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| Chiral atoms |
0
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| H-bond acceptor |
3
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| H-bond donor |
4
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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 |
12
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| Number of bonds |
17
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| Single bonds |
13
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| Rotatable single bonds |
0
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
124
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| ASA (A2) |
297.188
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| VSA (A2) |
149.473
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| Density |
1.35574
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0
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| Potential energy (kcal/mol) |
-16.9059
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| angle bend energy |
34.2294
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| electrostatic energy |
-68.4235
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| non-bond energy |
-58.6619
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| out-of-plane energy |
0
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| solvation energy |
-23.4764
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| bond stretch-bend energy |
0.970339
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| torsion energy |
4.51
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| Van del Waals energy |
9.76168
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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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