Geometry & MOs

Info

ID:	431971
PubChem CID:	135172099
Reduced:	ClO2N4C24H33 (1)
Stoich.:	AB2C4D24E33 (1)
Weight, g/mol:	413.267842
ΔH_f, kcal/mol:	-65.93
Dipole, Da:	8.62
IP(EA), eV:	-8.51(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[bis(2-methylpropyl)amino]-3-[[5-(hydroxymethyl)pyridin-2-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NC3=CN=C(C=N3)Cl

DOS

IR

Vibrations