Geometry & MOs

Info

ID:	431989
PubChem CID:	135172117
Reduced:	F3O3N5C25H36 (1)
Stoich.:	A3B3C5D25E36 (1)
Weight, g/mol:	467.25081
ΔH_f, kcal/mol:	-247.99
Dipole, Da:	1.09
IP(EA), eV:	-8.52(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)OC)C1=CC(=C(C=C1)N(CC(C)C)C2CCC(CC2)OC)NC3=NNC(=N3)C(F)(F)F

DOS

IR

Vibrations