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3DMET: B05071
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| Entry |
B05071 |
| Name |
Hydantoin-5-propionate; Hydantoin-propionate |
| Formula |
C6H8N2O4 |
| Weight |
172.0484 |
| Canonical SMILES |
OC(=O)CCC1NC(=O)NC1=O |
| InChI |
1/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12) |
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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 |
172.1399964
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| LogP(o/w) |
-1.158
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| SlogP |
-0.9408
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| LogS |
-0.22001
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| SMR |
3.73322
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| TPSA (A2) |
95.5
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| Number of rings |
1
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| Number of atoms |
20
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| Chiral atoms |
1
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| H-bond acceptor |
4
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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 |
20
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| Single bonds |
17
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| Rotatable single bonds |
3
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
140.25
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| ASA (A2) |
339.9955172
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| VSA (A2) |
175.8036387
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| Density |
1.227379654
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| Diameter |
7
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| Dipole (debye) |
0.6676927864
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| Globularity |
0.08826838815
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| Potential energy (kcal/mol) |
-23.58857555
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| angle bend energy |
8.149269193
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| electrostatic energy |
-45.05300481
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| non-bond energy |
-40.38428335
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| out-of-plane energy |
0.01081202734
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| solvation energy |
-25.04271373
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| bond stretch-bend energy |
1.047584542
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| torsion energy |
3.883391235
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| Van del Waals energy |
4.668721459
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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 |
Undefined chiral atoms
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