Geometry & MOs

Info

ID:	127397
PubChem CID:	51000787
Reduced:	FSO2N4H25C29 (1)
Stoich.:	ABC2D4E25F29 (1)
Weight, g/mol:	451.112126
ΔH_f, kcal/mol:	-29.94
Dipole, Da:	1.31
IP(EA), eV:	-8.86(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)C2=NC=CC(=C2)CC3=CC4=C(C5=CC=CC=C53)N=CN(C4=O)[C@H]6CCSC[C@@H]6O)F

DOS

IR

Vibrations