Geometry & MOs

Info

ID:	432127
PubChem CID:	135172259
Reduced:	ON2C12H18 (2)
Stoich.:	AB2C12D18 (2)
Weight, g/mol:	455.253255
ΔH_f, kcal/mol:	-73.2
Dipole, Da:	5.38
IP(EA), eV:	-8.48(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NCC3=CN=CN3

DOS

IR

Vibrations