3DMET: B01151

Universal description

 
Entry B01151
Name L-Phenylalanine; (S)-alpha-Amino-beta-phenylpropionic acid
Formula C9H11NO2
Weight 165.079
Canonical SMILES N[C@@H](Cc1ccccc1)C(=O)O
InChI 1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CASRN® 63-91-2
COMPOUND C00079
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 165.192
LogP(o/w) -1.52273
SlogP 0.64097
LogS -1.10711
SMR 4.57572
TPSA (A2) 63.32
Number of rings 1
Number of atoms 23
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 12
Number of bonds 23
   Single bonds 16
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 164.625
ASA (A2) 363.498
VSA (A2) 196.079
Density 1.00344
Diameter 7
Dipole (debye) 0.716177
Globularity 0.119705
Potential energy (kcal/mol) 40.2232
   angle bend energy 2.26428
   electrostatic energy 9.05027
   non-bond energy 29.1405
   out-of-plane energy 0.001241
   solvation energy -11.9171
   bond stretch-bend energy 0.485523
   torsion energy 1.19563
   Van del Waals energy 20.0902

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry