Geometry & MOs

Info

ID:	182190
PubChem CID:	76856393
Reduced:	ClS2N3O3H18C20 (1)
Stoich.:	AB2C3D3E18F20 (1)
Weight, g/mol:	318.111676
ΔH_f, kcal/mol:	-38.45
Dipole, Da:	5.88
IP(EA), eV:	-9.16(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyanophenyl)-3-(4-oxo-4aH-quinazolin-2-yl)propanamide

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C=CC3=NC4=CC=CC=C4S3)Cl

DOS

IR

Vibrations