3DMET: B01145

Universal description

 
Entry B01145
Name L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine
Formula C3H7NO3
Weight 105.043
Canonical SMILES N[C@@H](CO)C(=O)O
InChI 1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
CASRN® 56-45-1
COMPOUND C00065
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 105.093
LogP(o/w) -4.09273
SlogP -1.6094
LogS 0.9248
SMR 2.2697
TPSA (A2) 83.55
Number of rings 0
Number of atoms 14
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 4
   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) 93
ASA (A2) 264.793
VSA (A2) 125.848
Density 1.13003
Diameter 4
Dipole (debye) 0.420015
Globularity 0.118855
Potential energy (kcal/mol) 23.8726
   angle bend energy 3.01729
   electrostatic energy 9.91355
   non-bond energy 14.7156
   out-of-plane energy 0.000326927
   solvation energy -15.9506
   bond stretch-bend energy 0.603122
   torsion energy 0.0225249
   Van del Waals energy 4.80203

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry