Molecule

ID:64929

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO₄S
Molecular Mass
259.66624
Exact Mass
258.97060636
Charge
0
InChI
InChI=1S/C7H4ClNS.C2H2O4/c8-5-1-3-9-6-2-4-10-7(5)6;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)
InChIKey
VBXPQNIUZALZDW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Clc1ccnc2c1scc2
Isomeric Smiles
c1cc(c2c(n1)ccs2)Cl.C(=O)(C(=O)O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6210573
LogD (pH = 7.4)
2.6214876
Log P
2.621493
Molar Refractivity
41.674
Polarizability
17.487299
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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