Geometry & MOs

Info

ID:	168628
PubChem CID:	74997480
Reduced:	NSO3C24H25 (1)
Stoich.:	ABC3D24E25 (1)
Weight, g/mol:	422.220557
ΔH_f, kcal/mol:	-45.56
Dipole, Da:	6.89
IP(EA), eV:	-8.53(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[1-(benzylamino)-1-oxooctan-2-yl]carbamoyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2C(S(=O)(=O)N2C3=CC=CC=C3)CCCC4=CC=CC=C4

DOS

IR

Vibrations