Geometry & MOs

Info

ID:	425536
PubChem CID:	135126652
Reduced:	O2N3C9H9 (1)
Stoich.:	A2B3C9D9 (1)
Weight, g/mol:	211.110947
ΔH_f, kcal/mol:	-15.4
Dipole, Da:	3.39
IP(EA), eV:	-9.68(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6,6a,7,8,10a-hexahydrobenzo[f]quinazoline-9-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CN2C1=NC=N2)C(=O)OC

DOS

IR

Vibrations