Geometry & MOs

Info

ID:	178517
PubChem CID:	76341221
Reduced:	F2O2N5C19H19 (1)
Stoich.:	A2B2C5D19E19 (1)
Weight, g/mol:	414.11619
ΔH_f, kcal/mol:	-35.69
Dipole, Da:	6.12
IP(EA), eV:	-9.3(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-3-methyl-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

CCCN(CC(F)F)C(=O)C(=CC1=CC=CO1)N2C(=NN=N2)C3=CC=CC=C3

DOS

IR

Vibrations