Geometry & MOs

Info

ID:	431925
PubChem CID:	135172052
Reduced:	PN2O8C28H37 (1)
Stoich.:	AB2C8D28E37 (1)
Weight, g/mol:	516.238197
ΔH_f, kcal/mol:	-392.46
Dipole, Da:	2.07
IP(EA), eV:	-8.49(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-[5-hydroxypentyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CCOP(=O)(C1=C(C=C2C(=C1)C(=CN2CC(=O)OC(C)(C)C)C(C)O)NC(=O)OCC3=CC=CC=C3)OCC

DOS

IR

Vibrations