Geometry & MOs

Info

ID:	169674
PubChem CID:	75135550
Reduced:	BrClOSN3H7C15 (1)
Stoich.:	ABCDE3F7G15 (1)
Weight, g/mol:	404.088747
ΔH_f, kcal/mol:	113.69
Dipole, Da:	1.85
IP(EA), eV:	-9.47(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7-chloro-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-2-ylidene)-3-(3-methoxy-5-nitro-4-oxocyclohexa-2,5-dien-1-ylidene)propanenitrile

Drug info:

PubChemData

Smile

C1=CC(=CC2=NC(=NC(=O)C21)C(=CC3=CC(=CS3)Br)C#N)Cl

DOS

IR

Vibrations