Geometry & MOs

Info

ID:	132109
PubChem CID:	51306955
Reduced:	OSN4C20H22 (1)
Stoich.:	ABC4D20E22 (1)
Weight, g/mol:	390.182254
ΔH_f, kcal/mol:	37.1
Dipole, Da:	5.85
IP(EA), eV:	-9.04(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chloro-3-methylphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=NN=C2SCC(=O)NC(C)C3=CC=CC=C3)C

DOS

IR

Vibrations