Geometry & MOs

Info

ID:	174194
PubChem CID:	75738452
Reduced:	ClO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	393.169343
ΔH_f, kcal/mol:	-46.7
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.009348
Charge, e:	1

Chem-info

IUPAC name:

N-(3-chloro-2-methylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-1,2,3a,4,5,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-ium-7-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(CNC(=O)C(C)NC(=O)C2=CC=CC=C2Cl)[NH+](C)C

DOS

IR

Vibrations