Geometry & MOs

Info

ID:	127396
PubChem CID:	51000786
Reduced:	SN3O3C28H31 (1)
Stoich.:	AB3C3D28E31 (1)
Weight, g/mol:	512.168225
ΔH_f, kcal/mol:	-60.69
Dipole, Da:	4.06
IP(EA), eV:	-8.43(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[2-(2-fluoro-6-methylpyridin-3-yl)pyridin-4-yl]methyl]-3-[(3R,4S)-3-hydroxythian-4-yl]benzo[h]quinazolin-4-one

Drug info:

PubChemData

Smile

CN(CCOC)C1=CC=C(C=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCSC[C@@H]5O

DOS

IR

Vibrations