Geometry & MOs

Info

ID:	139730
PubChem CID:	52585924
Reduced:	ClO2N4C26H34 (1)
Stoich.:	AB2C4D26E34 (1)
Weight, g/mol:	336.102941
ΔH_f, kcal/mol:	-18.73
Dipole, Da:	9.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901751
Charge, e:	0

Chem-info

IUPAC name:

(1-chloroisoquinolin-3-yl)-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(N1[C@@H](C)COC)C)/C=C(/C#N)\C(=O)NC[C@H](C2=CC(=CC=C2)Cl)[NH+]3CCCC3

DOS

IR

Vibrations