Geometry & MOs

Info

ID:	431929
PubChem CID:	135172056
Reduced:	SO2C7H12 (1)
Stoich.:	AB2C7D12 (1)
Weight, g/mol:	455.278407
ΔH_f, kcal/mol:	-82.12
Dipole, Da:	4.89
IP(EA), eV:	-8.69(0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(CSCC1)CO

DOS

IR

Vibrations