Geometry & MOs

Info

ID:	431962
PubChem CID:	135172090
Reduced:	N3O3C26H31 (1)
Stoich.:	A3B3C26D31 (1)
Weight, g/mol:	463.235018
ΔH_f, kcal/mol:	-57.72
Dipole, Da:	6.36
IP(EA), eV:	-8.64(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)/C=C/C(=O)O)NC3=NC4=CC=CC=C4O3

DOS

IR

Vibrations