3DMET: B01190

Universal description

 
Entry B01190
Name Sarcosine; N-Methylglycine
Formula C3H7NO2
Weight 89.0477
Canonical SMILES C[NH2+]CC(=O)[OH-]
InChI 1/C3H7NO2/c1-4-2-3(5)6/h4-5H,2H2,1H3/q-1/p+1
CASRN® 107-97-1
COMPOUND C00213
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 89.094
LogP(o/w) -0.475
SlogP -3.0705
LogS 0.41062
SMR 1.77234
TPSA (A2) 56.74
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 6
Number of bonds 12
   Single bonds 11
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 87.125
ASA (A2) 258.517
VSA (A2) 117.896
Density 1.0226
Diameter 4
Dipole (debye) 0
Globularity 0.0691679
Potential energy (kcal/mol) -14.231
   angle bend energy 6.53023
   electrostatic energy -28.9886
   non-bond energy -26.1166
   out-of-plane energy 0.00796054
   solvation energy -85.8994
   bond stretch-bend energy -1.53599
   torsion energy 0.0819955
   Van del Waals energy 2.87196

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry