Geometry & MOs

Info

ID:	431668
PubChem CID:	135171764
Reduced:	O3N5C25H33 (1)
Stoich.:	A3B5C25D33 (1)
Weight, g/mol:	451.25834
ΔH_f, kcal/mol:	-59.32
Dipole, Da:	9.65
IP(EA), eV:	-8.86(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)CC(=O)OC)NC3=NC=C(N=C3)C#N

DOS

IR

Vibrations