Geometry & MOs

Info

ID:	55603
PubChem CID:	17395642
Reduced:	ClO2N3C26H26 (1)
Stoich.:	AB2C3D26E26 (1)
Weight, g/mol:	441.118084
ΔH_f, kcal/mol:	-9.5
Dipole, Da:	4.83
IP(EA), eV:	-8.47(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethylsulfonyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=CC(=C1)Cl)OC)NCC(C2=CC=CC=C2)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations