Geometry & MOs

Info

ID:	244757
PubChem CID:	99381427
Reduced:	ClO2N4C28H29 (1)
Stoich.:	AB2C4D28E29 (1)
Weight, g/mol:	388.166604
ΔH_f, kcal/mol:	-18.64
Dipole, Da:	7.93
IP(EA), eV:	-8.34(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-4-(1-cyanocyclohexanecarbonyl)-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)NC2=CC(=CC=C2)Cl)C(=O)C3=CC=C(C=C3)CN4CCC5=CC=CC=C54

DOS

IR

Vibrations