Geometry & MOs

Info

ID:	174890
PubChem CID:	75826606
Reduced:	O5C13H15 (1)
Stoich.:	A5B13C15 (1)
Weight, g/mol:	448.046214
ΔH_f, kcal/mol:	-193.49
Dipole, Da:	5.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.994221
Charge, e:	0

Chem-info

IUPAC name:

[3-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]phenyl] 3-nitrobenzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1O)CC(C)C(=O)[O-])O)C(=O)C

DOS

IR

Vibrations