Geometry & MOs

Info

ID:	177540
PubChem CID:	76199178
Reduced:	ClN4O4H8C12 (1)
Stoich.:	AB4C4D8E12 (1)
Weight, g/mol:	267.137162
ΔH_f, kcal/mol:	-4.95
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.995660
Charge, e:	0

Chem-info

IUPAC name:

8-phenyl-3,4,4a,5,6,9b-hexahydro-1H-pyrrolo[3,4-h]quinazolin-2-one

Drug info:

PubChemData

Smile

CCOC(=O)C1C=NC2=C(C3=C(C=C2C1=O)[N+](=O)N=N3)Cl

DOS

IR

Vibrations