Geometry & MOs

Info

ID:	431934
PubChem CID:	135172061
Reduced:	SO2N3C29H39 (1)
Stoich.:	AB2C3D29E39 (1)
Weight, g/mol:	453.310376
ΔH_f, kcal/mol:	-64.15
Dipole, Da:	2.9
IP(EA), eV:	-8.84(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NC3=N[C@H](CS3)C4=CC=CC=C4

DOS

IR

Vibrations