Geometry & MOs

Info

ID:	431951
PubChem CID:	135172079
Reduced:	SO2C12H18 (1)
Stoich.:	AB2C12D18 (1)
Weight, g/mol:	458.244854
ΔH_f, kcal/mol:	-91.09
Dipole, Da:	6.52
IP(EA), eV:	-9.15(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CCCC(=C)OC1=CC(=O)SC(C1)(C)C

DOS

IR

Vibrations