Molecule

ID:41873

General Information
Structure
Molecular Formula
C₁₄H₁₁NO₂S
Molecular Mass
257.30764
Exact Mass
257.0510496
Charge
0
InChI
InChI=1S/C14H11NO2S/c1-17-11-4-2-10(3-5-11)14(16)13-7-6-12(18-13)8-9-15/h2-7H,8H2,1H3
InChIKey
IZPNLJLNKZVUKS-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(s1)C(=O)c1ccc(cc1)OC
Isomeric Smiles
c1(sc(cc1)CC#N)C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.880059
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0159454
LogD (pH = 7.4)
3.0159311
Log P
3.0159454
Molar Refractivity
70.0576
Polarizability
26.69045
Polar Surface Area
50.09
Rotatable Bonds
4
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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