Geometry & MOs

Info

ID:	121805
PubChem CID:	50781960
Reduced:	ClN3O3C21H24 (1)
Stoich.:	AB3C3D21E24 (1)
Weight, g/mol:	441.181919
ΔH_f, kcal/mol:	-99.22
Dipole, Da:	3.49
IP(EA), eV:	-8.37(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chlorobenzoyl)amino]-5-(4-cyclohexylpiperazin-1-yl)benzoic acid

Drug info:

PubChemData

Smile

CCCC(=O)NC1=C(C=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)O

DOS

IR

Vibrations