Geometry & MOs

Info

ID:	127407
PubChem CID:	51001012
Reduced:	ON7C23H23 (1)
Stoich.:	AB7C23D23 (1)
Weight, g/mol:	420.135304
ΔH_f, kcal/mol:	64.37
Dipole, Da:	5.65
IP(EA), eV:	-8.51(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(6-chloropyridin-3-yl)methyl]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]benzo[h]quinazolin-4-one

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)C4=CC(=CC=C4)NC(=O)NC5=CC=NC=C5

DOS

IR

Vibrations