Geometry & MOs

Info

ID:	32212
PubChem CID:	6435940
Reduced:	IO2N4H17C21 (1)
Stoich.:	AB2C4D17E21 (1)
Weight, g/mol:	530.139069
ΔH_f, kcal/mol:	53.33
Dipole, Da:	2.67
IP(EA), eV:	-9.27(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=NC2=C(C=C(C=C2)I)C(=O)N1N3C(=N/C(=C/C4=CC=CC=C4)/C3=O)C

DOS

IR

Vibrations