Geometry & MOs

Info

ID:

143609

PubChem CID:

53235007

Reduced:

S2N5O7C26H27 (1)

Stoich.:

A2B5C7D26E27 (1)

Weight, g/mol:

613.166491

ΔHf, kcal/mol:

-164.36

Dipole, Da:

8.64

IP(EA), eV:

 -9.13(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC(=C(C=C2)NCCSC3=CC=CC=C3)[N+](=O)[O-])NC(=O)C

DOS

IR

Vibrations