Geometry & MOs

Info

ID:	431597
PubChem CID:	135171685
Reduced:	NPO8C22H30 (1)
Stoich.:	ABC8D22E30 (1)
Weight, g/mol:	451.25834
ΔH_f, kcal/mol:	-403.8
Dipole, Da:	4.94
IP(EA), eV:	-8.9(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[3-[(6-cyanopyridazin-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CCOP(=O)(C1=C(C=C2C(=C1)C(=CN2CC(=O)OC(C)(C)C)C(=O)C)OC(=O)C)OCC

DOS

IR

Vibrations