Geometry & MOs

Info

ID:	426640
PubChem CID:	135153077
Reduced:	ClO3N4C23H31 (1)
Stoich.:	AB3C4D23E31 (1)
Weight, g/mol:	446.208469
ΔH_f, kcal/mol:	-90.33
Dipole, Da:	8.87
IP(EA), eV:	-8.75(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(6-chloropyridazin-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCOCC2)NC3=NN=C(C=C3)Cl

DOS

IR

Vibrations