Geometry & MOs

Info

ID:	134220
PubChem CID:	51663797
Reduced:	NOC17H22 (1)
Stoich.:	ABC17D22 (1)
Weight, g/mol:	469.146013
ΔH_f, kcal/mol:	11.07
Dipole, Da:	5.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.079020
Charge, e:	0

Chem-info

IUPAC name:

(3R,4R)-2-(4-methoxyphenyl)-1-oxo-N-(pyridin-4-ylmethyl)-3-thiophen-3-yl-3,4-dihydroisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC[NH2+]CC1=CC=CC=C1OCC2=CC=CC(=C2)C

DOS

IR

Vibrations