Geometry & MOs

Info

ID:

27361

PubChem CID:

820921

Reduced:

N3C11H12 (1)

Stoich.:

A3B11C12 (1)

Weight, g/mol:

269.060742

ΔHf, kcal/mol:

119.6

Dipole, Da:

1.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.858808

Charge, e:

 0

Chem-info

IUPAC name:

(S)-(3-chlorophenyl)-isoquinolin-1-ylmethanol

Drug info:

PubChemData

Smile

CC1=[N+](C2=CC=CC=C2N1N)CC#C

DOS

IR

Vibrations