Geometry & MOs

Info

ID:	21831
PubChem CID:	591746
Reduced:	SN2O3C14H16 (1)
Stoich.:	AB2C3D14E16 (1)
Weight, g/mol:	292.088164
ΔH_f, kcal/mol:	-100.74
Dipole, Da:	4.2
IP(EA), eV:	-8.9(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)CCC(=O)O

DOS

IR

Vibrations