Geometry & MOs

Info

ID:	192501
PubChem CID:	78277830
Reduced:	ClFNO3H11C12 (1)
Stoich.:	ABCD3E11F12 (1)
Weight, g/mol:	356.039769
ΔH_f, kcal/mol:	-152.23
Dipole, Da:	8.01
IP(EA), eV:	-9.07(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylic acid

Drug info:

PubChemData

Smile

CC=CC(=O)OCC(=O)NC1=CC(=C(C=C1)F)Cl

DOS

IR

Vibrations