Geometry & MOs

Info

ID:	323709
PubChem CID:	126675783
Reduced:	F2O4N5H27C29 (1)
Stoich.:	A2B4C5D27E29 (1)
Weight, g/mol:	386.152495
ΔH_f, kcal/mol:	-109.12
Dipole, Da:	2.07
IP(EA), eV:	-9.3(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-[2-(4-methylphenyl)sulfonylethyl]pyrazol-4-yl]methyl]pyridine-2,3,6-triamine

Drug info:

PubChemData

Smile

CC1=NOC(=N1)C2=CC=C(C=C2)C3=CC4=C(C=C3)C=C(O4)C(NC5(CCC(CC5)(F)F)C(=O)NC6(CC6)C#N)O

DOS

IR

Vibrations