Geometry & MOs

Info

ID:	175128
PubChem CID:	75859067
Reduced:	ClSO2N5C17H25 (1)
Stoich.:	ABC2D5E17F25 (1)
Weight, g/mol:	456.216141
ΔH_f, kcal/mol:	-26.16
Dipole, Da:	1.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.005767
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-N-[(4-methylphenyl)methyl]benzamide

Drug info:

PubChemData

Smile

CCCCN1C2C(C(=O)NC1=O)N(C(=N2)C[NH+](C)CC3=CC=C(S3)Cl)C

DOS

IR

Vibrations