Geometry & MOs

Info

ID:	32587
PubChem CID:	7846929
Reduced:	SN2O3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	407.130363
ΔH_f, kcal/mol:	-74.49
Dipole, Da:	2.83
IP(EA), eV:	-8.58(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Drug info:

PubChemData

Smile

C1CC2=C(C1)C=C(C=C2)NC(=O)COC(=O)CCC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations