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3DMET: B01151
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| Entry |
B01151 |
| Name |
L-Phenylalanine; (S)-alpha-Amino-beta-phenylpropionic acid |
| Formula |
C9H11NO2 |
| Weight |
165.079 |
| Canonical SMILES |
*N(*)[C@H]([C@@H](O)[O-])C(*)(*)c1ccccc1 |
| InChI |
1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 |
| CASRN® |
63-91-2 |
| COMPOUND |
C00079 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-1
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| Weight |
164.184
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| LogP(o/w) |
0.997
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| SlogP |
-0.69373
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| LogS |
-0.89967
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| SMR |
4.31284
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| TPSA (A2) |
66.15
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| Number of rings |
1
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| Number of atoms |
22
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| Chiral atoms |
1
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
12
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| Number of bonds |
22
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| Single bonds |
15
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| Rotatable single bonds |
3
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
164.625
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| ASA (A2) |
363.498
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| VSA (A2) |
196.079
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| Density |
0.978976
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.119707
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| Potential energy (kcal/mol) |
44.8916
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| angle bend energy |
8.78275
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| electrostatic energy |
-16.0675
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| non-bond energy |
0.347998
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| out-of-plane energy |
0.0015416
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| solvation energy |
-105.163
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| bond stretch-bend energy |
-0.546468
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| torsion energy |
2.41644
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| Van del Waals energy |
16.4155
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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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| status |
Completely same chiraliry
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