Geometry & MOs

Info

ID:	178021
PubChem CID:	76264788
Reduced:	ClSO3N4H18C21 (1)
Stoich.:	ABC3D4E18F21 (1)
Weight, g/mol:	423.080826
ΔH_f, kcal/mol:	-32.74
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.973862
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(4-oxo-4aH-quinazolin-2-yl)propanamide

Drug info:

PubChemData

Smile

CN1C(=O)C2C=CC(=NC2=[N+](C1=O)C)C(=O)NC(C3=CC=C(C=C3)Cl)C4=CC=CS4

DOS

IR

Vibrations