Geometry & MOs

Info

ID:	80020
PubChem CID:	49832246
Reduced:	O2F3N6C26H27 (1)
Stoich.:	A2B3C6D26E27 (1)
Weight, g/mol:	494.163534
ΔH_f, kcal/mol:	-160.94
Dipole, Da:	8.01
IP(EA), eV:	-8.57(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 4-[5-cyano-4-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N)N3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations