Geometry & MOs

Info

ID:	431791
PubChem CID:	135171897
Reduced:	ClO2N3C26H36 (1)
Stoich.:	AB2C3D26E36 (1)
Weight, g/mol:	459.22887
ΔH_f, kcal/mol:	-81.41
Dipole, Da:	4.26
IP(EA), eV:	-8.27(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(6-chloropyridin-3-yl)amino]-4-[(4-hydroxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)CC(=O)OC)NC3=NC=C(C=C3)Cl

DOS

IR

Vibrations