Geometry & MOs

Info

ID:	139485
PubChem CID:	52540429
Reduced:	OF3N3C16H25 (1)
Stoich.:	AB3C3D16E25 (1)
Weight, g/mol:	462.025262
ΔH_f, kcal/mol:	-170.51
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752506
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(CNCC(=O)NC1=CC=CC(=C1)C(F)(F)F)C[NH+](C)C

DOS

IR

Vibrations