Geometry & MOs

Info

ID:	138234
PubChem CID:	52332267
Reduced:	SN3O5C18H22 (1)
Stoich.:	AB3C5D18E22 (1)
Weight, g/mol:	403.237211
ΔH_f, kcal/mol:	-121.79
Dipole, Da:	4.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865499
Charge, e:	0

Chem-info

IUPAC name:

2-(4-ethylpiperazin-1-yl)-N-(2-methyl-3-phenyl-1H-1,5-benzodiazepin-4-yl)acetamide

Drug info:

PubChemData

Smile

CCS(=O)(=O)NC1=C(C=C(C=C1)NC(=NCC2=CC(=CC=C2)OC)[O-])OC

DOS

IR

Vibrations