Geometry & MOs

Info

ID:

144046

PubChem CID:

53304958

Reduced:

ClS2O3N7H28C29 (1)

Stoich.:

AB2C3D7E28F29 (1)

Weight, g/mol:

683.154008

ΔHf, kcal/mol:

19.77

Dipole, Da:

7.52

IP(EA), eV:

 -8.22(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[(2-benzamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-4-chlorobenzamide

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C2=C(S1)CCCC2)CC3=NN=C(N3NC(=O)C4=CC=C(C=C4)Cl)SCC(=O)N/N=C/C5=CC=CC=C5

DOS

IR

Vibrations