Geometry & MOs

Info

ID:	193091
PubChem CID:	78341122
Reduced:	SN3O3C22H29 (1)
Stoich.:	AB3C3D22E29 (1)
Weight, g/mol:	419.167891
ΔH_f, kcal/mol:	-122.95
Dipole, Da:	10.12
IP(EA), eV:	-8.69(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-fluoro-4-methylphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

C1CC(OC1)CN2C(=O)C3CCC(CC3NC2=S)C(=O)NCCC4=CC=CC=C4

DOS

IR

Vibrations