Molecule
ID:81399
General Information
Molecular Formula
C₁₅H₁₄ClN₃O₂S
Molecular Mass
335.80856
Exact Mass
335.04952538
Charge
0
InChI
InChI=1S/C15H14ClN3O2S/c1-9-10-5-8-22-12(10)4-7-19(9)15(21)18-14(20)11-3-2-6-17-13(11)16/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,20,21)
InChIKey
AZRMDXPINRAULC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1C)ccs2)NC(=O)c1cccnc1Cl
Isomeric Smiles
N1(C(=O)NC(=O)c2cccnc2Cl)C(c2c(CC1)scc2)C
Calculated Properties
JChem
Acid pKa
9.750137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.626642
LogD (pH = 7.4)
2.6247544
Log P
2.6266685
Molar Refractivity
86.2229
Polarizability
32.23477
Polar Surface Area
62.3
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
No Data Available
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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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