Geometry & MOs

Info

ID:	322273
PubChem CID:	126669577
Reduced:	ClN4H21C25 (1)
Stoich.:	AB4C21D25 (1)
Weight, g/mol:	416.221226
ΔH_f, kcal/mol:	120.48
Dipole, Da:	7.01
IP(EA), eV:	-9.32(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]isoquinolin-1-yl]pyrazol-1-yl]ethanol

Drug info:

PubChemData

Smile

C[C@H](C1=CC(=CC=C1)Cl)NC(C)C2=CC3=CC=CC=C3C(=N2)C4=CN=C(C=C4)C#N

DOS

IR

Vibrations