Geometry & MOs

Info

ID:

144045

PubChem CID:

53304957

Reduced:

Cl2S2O3N7H27C29 (1)

Stoich.:

A2B2C3D7E27F29 (1)

Weight, g/mol:

621.138358

ΔHf, kcal/mol:

25.95

Dipole, Da:

8.16

IP(EA), eV:

 -8.77(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[(2-acetamido-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

C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)CC3=NN=C(N3NC(=O)C4=CC=C(C=C4)Cl)SCC(=O)N/N=C/C5=CC=CC=C5

DOS

IR

Vibrations