Geometry & MOs

Info

ID:	241261
PubChem CID:	96022262
Reduced:	F2N2C13H16 (1)
Stoich.:	A2B2C13D16 (1)
Weight, g/mol:	293.079825
ΔH_f, kcal/mol:	-75.95
Dipole, Da:	1.9
IP(EA), eV:	-8.82(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-6,8-difluoro-1-(pyrimidin-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline

Drug info:

PubChemData

Smile

C1C[C@@H](NC1)[C@@H]2C3=C(CCN2)C=C(C=C3F)F

DOS

IR

Vibrations