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3DMET: B00620
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| Entry |
B00620 |
| Name |
4-Imidazolone-5-propanoate; 4-Imidazolone-5-propionic acid; 4,5-Dihydro-4-oxo-5-imidazolepropanoate |
| Formula |
C6H8N2O3 |
| Weight |
156.0535 |
| Canonical SMILES |
OC(=O)CCC1NC=NC1=O |
| InChI |
1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11) |
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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 |
156.1409968
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| LogP(o/w) |
-0.187
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| SlogP |
-0.6221
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| LogS |
-0.36984
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| SMR |
3.72925
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| TPSA (A2) |
78.76
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| Number of rings |
1
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| Number of atoms |
19
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| Chiral atoms |
1
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| H-bond acceptor |
4
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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 |
0
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| Heavy atoms |
11
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| Number of bonds |
19
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| Single bonds |
16
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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) |
137.125
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| ASA (A2) |
329.1763137
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| VSA (A2) |
167.7092501
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| Density |
1.138676368
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| Diameter |
6
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| Dipole (debye) |
1.511608538
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| Globularity |
0.1143917787
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| Potential energy (kcal/mol) |
65.82166904
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| angle bend energy |
20.03956491
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| electrostatic energy |
-12.645696
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| non-bond energy |
-7.744191956
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| out-of-plane energy |
40.47689565
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| solvation energy |
-21.21732604
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| bond stretch-bend energy |
-0.4930204272
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| torsion energy |
5.877267856
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| Van del Waals energy |
4.901504048
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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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