Geometry & MOs

Info

ID:	155339
PubChem CID:	56352928
Reduced:	ClN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	491.133587
ΔH_f, kcal/mol:	-120.07
Dipole, Da:	4.69
IP(EA), eV:	-8.82(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chlorophenyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)NC2=CC(=CC=C2)Cl)C(=O)C3=C4C(=CC=C3)OCCO4

DOS

IR

Vibrations