Geometry & MOs

Info

ID:	444446
PubChem CID:	135262458
Reduced:	FSP2N5O7H18C20 (1)
Stoich.:	ABC2D5E7F18G20 (1)
Weight, g/mol:	233.05105
ΔH_f, kcal/mol:	-363.49
Dipole, Da:	4.52
IP(EA), eV:	-9.04(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethylsulfanylisoquinoline-6-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)F)C3=NC(=C4C=CSC4=N3)NC(P(=O)(O)O)P(=O)(O)O

DOS

IR

Vibrations