Geometry & MOs

Info

ID:	168285
PubChem CID:	74945263
Reduced:	NH18C22 (1)
Stoich.:	AB18C22 (1)
Weight, g/mol:	275.08254
ΔH_f, kcal/mol:	131.32
Dipole, Da:	4.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.088288
Charge, e:	0

Chem-info

IUPAC name:

2-amino-7-(3-chlorophenyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)C#N)[C]3[CH][CH][CH][CH]3

DOS

IR

Vibrations