Geometry & MOs

Info

ID:	156868
PubChem CID:	56394803
Reduced:	ClO2N4C24H27 (1)
Stoich.:	AB2C4D24E27 (1)
Weight, g/mol:	417.193153
ΔH_f, kcal/mol:	-37.7
Dipole, Da:	3.36
IP(EA), eV:	-8.62(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)N2CCC(C2)CNC(=O)C3=NN(C(=O)C4=CC=CC=C43)C(C)C

DOS

IR

Vibrations