Geometry & MOs

Info

ID:	193728
PubChem CID:	78430940
Reduced:	O2N3H18C19 (1)
Stoich.:	A2B3C18D19 (1)
Weight, g/mol:	462.170533
ΔH_f, kcal/mol:	83.01
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.857566
Charge, e:	-1

Chem-info

IUPAC name:

3-[5-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)furan-2-yl]benzoate

Drug info:

PubChemData

Smile

CC1CC2=C3C=CC=C(C3=NC(N2N1)C4=CC=C(C=C4)C(=O)[O-])C

DOS

IR

Vibrations