 |
3DMET: B00965
|
 |
|
|
|
| |
| Entry |
B00965 |
| Name |
N-Trimethyl-2-aminoethylphosphonate; 2-Trimethylaminoethylphosphonate |
| Formula |
C5H15NO3P |
| Weight |
168.079 |
| Canonical SMILES |
C[N+](C)(C)CCP(=O)(O)O |
| InChI |
1/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
1
|
| Weight |
168.1529981
|
| LogP(o/w) |
-1.877
|
| SlogP |
-1.1999
|
| LogS |
1.31147
|
| SMR |
3.9124
|
| TPSA (A2) |
57.53
|
| Number of rings |
0
|
| Number of atoms |
25
|
| Chiral atoms |
0
|
| H-bond acceptor |
3
|
| H-bond donor |
3
|
| Acidic atoms |
0
|
| Basic atoms |
1
|
| Aromatic atoms |
0
|
| Heavy atoms |
10
|
| Number of bonds |
24
|
| Single bonds |
24
|
| Rotatable single bonds |
3
|
| Double bonds |
0
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
158.5
|
| ASA (A2) |
356.3503572
|
| VSA (A2) |
197.7581533
|
| Density |
1.060902198
|
| Diameter |
5
|
| Dipole (debye) |
2.715943262
|
| Globularity |
0.219507909
|
| Potential energy (kcal/mol) |
-40.40271016
|
| angle bend energy |
10.03002591
|
| electrostatic energy |
-40.81100391
|
| non-bond energy |
-28.22660304
|
| out-of-plane energy |
0
|
| solvation energy |
-83.12723611
|
| bond stretch-bend energy |
-0.2466193472
|
| torsion energy |
-25.59621975
|
| Van del Waals energy |
12.58440087
|
|
|
Three-dimensionalizing operation
|
| converted by |
CORINA
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
