3DMET: B01159

Universal description

 
Entry B01159
Name L-Cysteine; L-2-Amino-3-mercaptopropionic acid
Formula C3H7NO2S
Weight 121.02
Canonical SMILES N[C@@H](CS)C(=O)O
InChI 1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
CASRN® 52-90-4
COMPOUND C00097
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 121.16
LogP(o/w) -2.94773
SlogP -0.6719
LogS -0.2662
SMR 2.94652
TPSA (A2) 102.12
Number of rings 0
Number of atoms 14
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 13
   Single bonds 12
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 103.5
ASA (A2) 275.764
VSA (A2) 134.968
Density 1.17063
Diameter 4
Dipole (debye) 0.534319
Globularity 0.105439
Potential energy (kcal/mol) 83.846
   angle bend energy 2.15616
   electrostatic energy 7.49057
   non-bond energy 13.6191
   out-of-plane energy 0.000579581
   solvation energy -15.0288
   bond stretch-bend energy 0.602775
   torsion energy 0.351055
   Van del Waals energy 6.12851

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry