Geometry & MOs

Info

ID:	244728
PubChem CID:	99381206
Reduced:	ClN4O4C21H23 (1)
Stoich.:	AB4C4D21E23 (1)
Weight, g/mol:	400.130218
ΔH_f, kcal/mol:	-110.55
Dipole, Da:	5.47
IP(EA), eV:	-9.04(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-anilino-2-oxoacetyl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)NC2=CC(=CC=C2)Cl)C(=O)CNC(=O)/C=C/C3=CC=CO3

DOS

IR

Vibrations