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3DMET: B00832
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| Entry |
B00832 |
| Name |
beta-Aminopropion aldehyde |
| Formula |
C3H7NO |
| Weight |
73.0528 |
| Canonical SMILES |
NCCC=O |
| InChI |
1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2 |
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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 |
73.0949986
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| LogP(o/w) |
-0.783
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| SlogP |
-0.4659
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| LogS |
0.80363
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| SMR |
1.97354
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| TPSA (A2) |
43.09
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| Number of rings |
0
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| Number of atoms |
12
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| Chiral atoms |
0
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| H-bond acceptor |
2
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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 |
5
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| Number of bonds |
11
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| Single bonds |
10
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| Rotatable single bonds |
2
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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) |
81
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| ASA (A2) |
242.9067126
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| VSA (A2) |
109.056897
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| Density |
0.9024073916
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| Diameter |
4
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| Dipole (debye) |
0.6732103277
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| Globularity |
0.1432170004
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| Potential energy (kcal/mol) |
2.454620898
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| angle bend energy |
1.476330322
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| electrostatic energy |
-0.6327780591
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| non-bond energy |
1.448930239
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| out-of-plane energy |
1.68614349e-06
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| solvation energy |
-12.45943447
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| bond stretch-bend energy |
0.4417525271
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| torsion energy |
-5.317270698
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| Van del Waals energy |
2.081708298
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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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