Geometry & MOs

Info

ID:	441039
PubChem CID:	135232804
Reduced:	F3O3N5H28C30 (1)
Stoich.:	A3B3C5D28E30 (1)
Weight, g/mol:	225.012746
ΔH_f, kcal/mol:	-192.13
Dipole, Da:	3.31
IP(EA), eV:	-9.02(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-aminopyrazol-1-yl)-2-chlorobenzenethiol

Drug info:

PubChemData

Smile

CC1C2=CC=CC=C2C(C(=O)N1C3CC(C3)(F)F)N(C4=CC(=CC=C4)F)C(=O)[C@@H]5CCC(=O)N5C6=NC=CC(=C6)N

DOS

IR

Vibrations