Geometry & MOs

Info

ID:	192832
PubChem CID:	78317731
Reduced:	SN3O4C25H31 (1)
Stoich.:	AB3C4D25E31 (1)
Weight, g/mol:	508.214427
ΔH_f, kcal/mol:	-135.28
Dipole, Da:	1.39
IP(EA), eV:	-9.13(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,4-dimethoxyphenyl)-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NS(=O)(=O)C2CCC3C(C2)C(=O)C(CN3)C(=O)NC(C)C4=CC=CC=C4

DOS

IR

Vibrations