Geometry & MOs

Info

ID:	188763
PubChem CID:	77762809
Reduced:	ClFO2N4C20H28 (1)
Stoich.:	ABC2D4E20F28 (1)
Weight, g/mol:	228.162649
ΔH_f, kcal/mol:	-142.72
Dipole, Da:	4.72
IP(EA), eV:	-8.67(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazoline

Drug info:

PubChemData

Smile

C1CN(CCC1CNC(=O)C2CC(C(NC2=O)N)Cl)CCC3=CC=C(C=C3)F

DOS

IR

Vibrations