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3DMET: B01884
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| Entry |
B01884 |
| Name |
N-Monomethyl-2-aminoethylphosphonate; 2-Methylaminoethylphosphonate |
| Formula |
C3H10NO3P |
| Weight |
139.0398 |
| Canonical SMILES |
CNCCP(=O)(O)O |
| InChI |
1/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) |
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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 |
139.0909987
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| LogP(o/w) |
-1.824
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| SlogP |
-1.6867
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| LogS |
1.31204
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| SMR |
3.01513
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| TPSA (A2) |
69.56
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| Number of rings |
0
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| Number of atoms |
18
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| Chiral atoms |
0
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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 |
8
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| Number of bonds |
17
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| Single bonds |
17
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| Rotatable single bonds |
3
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
119.25
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| ASA (A2) |
317.6450675
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| VSA (A2) |
161.0283037
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| Density |
1.166381542
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| Diameter |
5
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| Dipole (debye) |
0.3020842846
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| Globularity |
0.07794187733
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| Potential energy (kcal/mol) |
-52.51204737
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| angle bend energy |
19.21871427
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| electrostatic energy |
-42.94567601
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| non-bond energy |
-41.27262855
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| out-of-plane energy |
0
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| solvation energy |
-18.99319722
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| bond stretch-bend energy |
0.4678446323
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| torsion energy |
-36.48717497
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| Van del Waals energy |
1.673047463
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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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