Geometry & MOs

Info

ID:	213854
PubChem CID:	81065485
Reduced:	SN3O3C14H23 (1)
Stoich.:	AB3C3D14E23 (1)
Weight, g/mol:	295.062677
ΔH_f, kcal/mol:	-144.83
Dipole, Da:	3.79
IP(EA), eV:	-9.22(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(4-nitro-1,3-benzothiazol-5-yl)amino]butanoic acid

Drug info:

PubChemData

Smile

CCC(CC(=O)O)CNC(=O)NC(C)C1=C(N=C(S1)C)C

DOS

IR

Vibrations