Geometry & MOs

Info

ID:	431873
PubChem CID:	135171994
Reduced:	O3N4C29H32 (1)
Stoich.:	A3B4C29D32 (1)
Weight, g/mol:	443.314792
ΔH_f, kcal/mol:	-43.29
Dipole, Da:	3.67
IP(EA), eV:	-8.68(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(1-acetylpyrrolidin-3-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)NC4=NC5=CC=CC=C5N4

DOS

IR

Vibrations