Molecule

ID:102000

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c14-4-3-13-15-10(8-18-13)9-1-2-11-12(7-9)17-6-5-16-11/h1-2,7-8H,3,5-6H2
InChIKey
CFGMGRLIFAVVMY-UHFFFAOYSA-N
Canonic Smiles
N#CCc1scc(n1)c1ccc2c(c1)OCCO2
Isomeric Smiles
n1c(csc1CC#N)c1cc2c(OCCO2)cc1
Calculated Properties
JChem
Acid pKa
11.072059
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.251484
LogD (pH = 7.4)
2.2513964
Log P
2.251489
Molar Refractivity
66.7521
Polarizability
26.883179
Polar Surface Area
55.14
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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