Geometry & MOs

Info

ID:	426672
PubChem CID:	135153264
Reduced:	SO3N4C24H34 (1)
Stoich.:	AB3C4D24E34 (1)
Weight, g/mol:	434.268176
ΔH_f, kcal/mol:	-75.76
Dipole, Da:	5.99
IP(EA), eV:	-9.04(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-cyanopyridin-2-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NC3=NC(=NS3)C4CC4

DOS

IR

Vibrations