Geometry & MOs

Info

ID:	135872
PubChem CID:	51951889
Reduced:	ON3C18H26 (1)
Stoich.:	AB3C18D26 (1)
Weight, g/mol:	430.076947
ΔH_f, kcal/mol:	10.79
Dipole, Da:	20.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.894012
Charge, e:	0

Chem-info

IUPAC name:

(3-cyanophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)CCCNC(=O)C2=CC=C(C=C2)C#N)C

DOS

IR

Vibrations