3DMET: B00084

Universal description

 
Entry B00084
Name Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine
Formula C4H9N3O2
Weight 131.07
Canonical SMILES CN(CC(=O)O)C(=N)N
InChI 1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
CASRN® 57-00-1
COMPOUND C00300
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 131.135
LogP(o/w) -0.619
SlogP -1.10373
LogS 0.19907
SMR 3.21799
TPSA (A2) 90.41
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 17
   Single bonds 15
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 120.125
ASA (A2) 300.851
VSA (A2) 156.164
Density 1.09165
Diameter 5
Dipole (debye) 0.447803
Globularity 0.146381
Potential energy (kcal/mol) -22.0839
   angle bend energy 11.8334
   electrostatic energy -55.3317
   non-bond energy -43.2141
   out-of-plane energy 0.00991435
   solvation energy -21.2311
   bond stretch-bend energy -0.00488106
   torsion energy 4.4724
   Van del Waals energy 12.1176

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry