Molecule
ID:81674
General Information
Molecular Formula
C₉H₄ClN₃O₂S
Molecular Mass
253.66496
Exact Mass
252.97127506
Charge
0
InChI
InChI=1S/C9H4ClN3O2S/c10-7-6-5(1-2-16-6)13-8(12-7)4(3-11-13)9(14)15/h1-3H,(H,14,15)
InChIKey
WZUHBIVKZBNNCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn2c1nc(Cl)c1c2ccs1
Isomeric Smiles
n12c(c(cn1)C(=O)O)nc(c1c2ccs1)Cl
Calculated Properties
JChem
Acid pKa
3.4571302
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.007018898
LogD (pH = 7.4)
-1.3476442
Log P
2.0402033
Molar Refractivity
70.1135
Polarizability
22.982998
Polar Surface Area
67.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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