Geometry & MOs

Info

ID:	140571
PubChem CID:	52720794
Reduced:	ClO2N3C22H31 (1)
Stoich.:	AB2C3D22E31 (1)
Weight, g/mol:	388.234865
ΔH_f, kcal/mol:	-42.19
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754017
Charge, e:	1

Chem-info

IUPAC name:

[(1S,3R)-1-[[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)amino]methyl]-3-methylcyclohexyl]-dimethylazanium

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@](C1)(CNC(=O)CCC2=NC=C(O2)C3=CC=C(C=C3)Cl)[NH+](C)C

DOS

IR

Vibrations