Geometry & MOs

Info

ID:	426635
PubChem CID:	135153050
Reduced:	NC5H5 (4)
Stoich.:	AB5C5 (4)
Weight, g/mol:	480.234825
ΔH_f, kcal/mol:	102.3
Dipole, Da:	2.04
IP(EA), eV:	-9.4(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1(CC2=CC=CC=C2C(=N1)C3=NC4=CC=CC(=C4N=N3)C)C

DOS

IR

Vibrations