 |
3DMET: B00835
|
 |
|
|
|
| |
| Entry |
B00835 |
| Name |
N-Dimethyl-2-aminoethylphosphonate; 2-Dimethylaminoethylphosphonate |
| Formula |
C4H12NO3P |
| Weight |
153.0555 |
| Canonical SMILES |
CN(C)CCP(=O)(O)O |
| InChI |
1/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8) |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
153.1179984
|
| LogP(o/w) |
-1.556
|
| SlogP |
-1.3445
|
| LogS |
1.18109
|
| SMR |
3.47786
|
| TPSA (A2) |
60.77
|
| Number of rings |
0
|
| Number of atoms |
21
|
| Chiral atoms |
0
|
| H-bond acceptor |
4
|
| H-bond donor |
3
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
9
|
| Number of bonds |
20
|
| Single bonds |
20
|
| Rotatable single bonds |
3
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
139.75
|
| ASA (A2) |
339.2118146
|
| VSA (A2) |
178.0562021
|
| Density |
1.095656519
|
| Diameter |
5
|
| Dipole (debye) |
0.2589113681
|
| Globularity |
0.08043803448
|
| Potential energy (kcal/mol) |
-45.2741543
|
| angle bend energy |
21.53538286
|
| electrostatic energy |
-43.52688856
|
| non-bond energy |
-38.42425622
|
| out-of-plane energy |
0
|
| solvation energy |
-17.02087245
|
| bond stretch-bend energy |
1.190691595
|
| torsion energy |
-34.06986603
|
| Van del Waals energy |
5.102632347
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
