Molecule

ID:81809

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂S
Molecular Mass
248.72972
Exact Mass
248.03862635
Charge
0
InChI
InChI=1S/C9H12N2O2S.ClH/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7;/h3-5H2,1-2H3;1H
InChIKey
SMNIBALWWVPOJC-UHFFFAOYSA-N
Canonic Smiles
Cc1c(sc2=NCCn12)C(=O)OCC.Cl
Isomeric Smiles
s1c2=NCCn2c(c1C(=O)OCC)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.85330427
LogD (pH = 7.4)
0.90201294
Log P
0.902671
Molar Refractivity
57.7597
Polarizability
21.371574
Polar Surface Area
41.9
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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