3DMET: B00224

Universal description

 
Entry B00224
Name N,N-Dimethylglycine; Dimethylglycine
Formula C4H9NO2
Weight 103.063
Canonical SMILES C[NH+](C)CC(=O)[OH-]
InChI 1/C4H9NO2/c1-5(2)3-4(6)7/h6H,3H2,1-2H3/q-1/p+1
CASRN® 1118-68-9
COMPOUND C01026
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 103.121
LogP(o/w) -0.207
SlogP -3.1192
LogS 0.27967
SMR 2.26847
TPSA (A2) 44.57
Number of rings 0
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 15
   Single bonds 14
   Rotatable single bonds 2
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 105.625
ASA (A2) 281.147
VSA (A2) 136.647
Density 0.976293
Diameter 4
Dipole (debye) 0
Globularity 0.147074
Potential energy (kcal/mol) -5.69377
   angle bend energy 8.0077
   electrostatic energy -24.6705
   non-bond energy -18.5247
   out-of-plane energy 0.000380184
   solvation energy -83.3416
   bond stretch-bend energy -1.38773
   torsion energy 0.709321
   Van del Waals energy 6.14579

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry