Geometry & MOs

Info

ID:	154222
PubChem CID:	56313628
Reduced:	O2N3F4H21C22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	492.144296
ΔH_f, kcal/mol:	-227.88
Dipole, Da:	2.28
IP(EA), eV:	-9.06(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

Drug info:

PubChemData

Smile

C1COCCN1C(CNC(=O)C2=CC3=C(N2)C=CC=C3F)C4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations