3DMET: B00084

Universal description

 
Entry B00084
Name Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine
Formula C4H9N3O2
Weight 131.07
Canonical SMILES CN(CC(=O)[OH-])C(=[NH2+])N
InChI 1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h8H,2H2,1H3,(H3,5,6)/q-1/p+1
CASRN® 57-00-1
COMPOUND C00300
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 131.135
LogP(o/w) -0.711
SlogP -4.2581
LogS -0.03699
SMR 2.87568
TPSA (A2) 94.98
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 3
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 17
   Single bonds 15
   Rotatable single bonds 2
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 120.125
ASA (A2) 300.673
VSA (A2) 156.164
Density 1.09165
Diameter 5
Dipole (debye) 0
Globularity 0.146367
Potential energy (kcal/mol) -33.9815
   angle bend energy 10.6255
   electrostatic energy -67.1186
   non-bond energy -56.0259
   out-of-plane energy 0.0120372
   solvation energy -104.678
   bond stretch-bend energy -1.15505
   torsion energy -0.939996
   Van del Waals energy 11.0927

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry