Geometry & MOs

Info

ID:	152416
PubChem CID:	56311342
Reduced:	ClN4O5C21H23 (1)
Stoich.:	AB4C5D21E23 (1)
Weight, g/mol:	459.172896
ΔH_f, kcal/mol:	-95.39
Dipole, Da:	4.26
IP(EA), eV:	-8.79(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetyl]amino]phenyl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations