Geometry & MOs

Info

ID:	439392
PubChem CID:	135229166
Reduced:	SO2F3N5C16H18 (1)
Stoich.:	AB2C3D5E16F18 (1)
Weight, g/mol:	400.193297
ΔH_f, kcal/mol:	-154.7
Dipole, Da:	6.38
IP(EA), eV:	-8.7(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(6,7-dihydroisoquinolin-3-ylmethoxy)-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-1H-pyrimidine-2-thione

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C(N=C(N1C)C2CC2)/N=C/C3=C(C=C(C=N3)C(F)(F)F)N

DOS

IR

Vibrations