Geometry & MOs

Info

ID:	241218
PubChem CID:	96022029
Reduced:	SF2N2H12C13 (1)
Stoich.:	AB2C2D12E13 (1)
Weight, g/mol:	247.092104
ΔH_f, kcal/mol:	-45.51
Dipole, Da:	2.56
IP(EA), eV:	-9.26(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC=N1)[C@H]2C3=C(CCN2)C=C(C=C3F)F

DOS

IR

Vibrations