Geometry & MOs

Info

ID:

431722

PubChem CID:

135171818

Reduced:

ClSO3N5C23H26 (1)

Stoich.:

ABC3D5E23F26 (1)

Weight, g/mol:

563.217796

ΔHf, kcal/mol:

-37.55

Dipole, Da:

7.65

IP(EA), eV:

 -9.14(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[1-(2-hydroxyethyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C3=C(N=CC=C3)C(=O)O)NC4=NC(=NS4)Cl

DOS

IR

Vibrations