Geometry & MOs

Info

ID:	375578
PubChem CID:	134214010
Reduced:	SCl2O3N4C20H20 (1)
Stoich.:	AB2C3D4E20F20 (1)
Weight, g/mol:	481.11916
ΔH_f, kcal/mol:	-67.58
Dipole, Da:	8.22
IP(EA), eV:	-8.54(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-[6-[1-[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]-4-fluoropiperidin-4-yl]-5-fluoropyridin-3-yl]ethane-1,2-diol

Drug info:

PubChemData

Smile

C1CN(CC=C1C2=C(C=C(C=N2)[C@H](CO)O)Cl)C(NC3=NC4=C(S3)C=C(C=C4)Cl)O

DOS

IR

Vibrations