Molecule

ID:14213

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₂S
Molecular Mass
258.72454
Exact Mass
258.02297628
Charge
0
InChI
InChI=1S/C10H10N2O2S.ClH/c1-14-9-4-6(2-3-8(9)13)7-5-15-10(11)12-7;/h2-5,13H,1H3,(H2,11,12);1H
InChIKey
CIQDTGLWNSNNTE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)c1csc(n1)N.Cl
Isomeric Smiles
c1(c2nc(sc2)N)cc(c(cc1)O)OC.Cl
Calculated Properties
JChem
Acid pKa
9.467878
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.043752
LogD (pH = 7.4)
2.055328
Log P
2.0592017
Molar Refractivity
58.6484
Polarizability
23.301706
Polar Surface Area
68.37
Rotatable Bonds
2
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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