Geometry & MOs

Info

ID:	127398
PubChem CID:	51000788
Reduced:	ClSO2N3H22C24 (1)
Stoich.:	ABC2D3E22F24 (1)
Weight, g/mol:	449.123169
ΔH_f, kcal/mol:	-26.78
Dipole, Da:	3.78
IP(EA), eV:	-8.98(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=N1)Cl)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCSC[C@@H]5O

DOS

IR

Vibrations