Geometry & MOs

Info

ID:	193453
PubChem CID:	78397191
Reduced:	N2O7H15C18 (1)
Stoich.:	A2B7C15D18 (1)
Weight, g/mol:	333.184112
ΔH_f, kcal/mol:	-108.45
Dipole, Da:	6.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.659095
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[cyclohexyl(methyl)amino]-4aH-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1)[N+](=O)[O-])[O-])C=C2C3=CC(=C(C=C3NC2=O)OC)OC

DOS

IR

Vibrations