Geometry & MOs

Info

ID:

174660

PubChem CID:

75802859

Reduced:

O2F3N5C24H27 (1)

Stoich.:

A2B3C5D24E27 (1)

Weight, g/mol:

421.182398

ΔHf, kcal/mol:

-139.7

Dipole, Da:

3.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.993201

Charge, e:

 0

Chem-info

IUPAC name:

N-[cyclohexyl(phenyl)methyl]-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C(O2)C(C)[NH+]3CCN(CC3)CC(=O)NC4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations