Geometry & MOs

Info

ID:	71325
PubChem CID:	48414626
Reduced:	ClOSN3C18H18 (1)
Stoich.:	ABCD3E18F18 (1)
Weight, g/mol:	370.146347
ΔH_f, kcal/mol:	66.72
Dipole, Da:	3.15
IP(EA), eV:	-8.96(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-but-3-ynylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CSC(=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations