Geometry & MOs

Info

ID:	402992
PubChem CID:	135058205
Reduced:	BClNO3C15H20 (1)
Stoich.:	ABCD3E15F20 (1)
Weight, g/mol:	391.153206
ΔH_f, kcal/mol:	-192.7
Dipole, Da:	0.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.022404
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-3-[(4-nitrobenzoyl)amino]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

[B-]12(C3=CC(=C(C=C3N=C(O1)C)Cl)C)OC(C(O2)(C)C)(C)C

DOS

IR

Vibrations