Geometry & MOs

Info

ID:	241284
PubChem CID:	96022327
Reduced:	NF3H16C17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	269.001034
ΔH_f, kcal/mol:	-106.04
Dipole, Da:	3.84
IP(EA), eV:	-9.26(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-1-yl]prop-2-ynoic acid

Drug info:

PubChemData

Smile

C1CN[C@H](C2=C1C=C(C=C2F)F)CCC3=CC=CC=C3F

DOS

IR

Vibrations