Geometry & MOs

Info

ID:	143071
PubChem CID:	53142312
Reduced:	ClOSN4H21C22 (1)
Stoich.:	ABCD4E21F22 (1)
Weight, g/mol:	424.11246
ΔH_f, kcal/mol:	27.95
Dipole, Da:	7.89
IP(EA), eV:	-8.93(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-methylphenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)NC(=O)CSC2=NC=CC(=N2)N3CCC4=CC=CC=C4C3

DOS

IR

Vibrations