Molecule

ID:30366

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₂S
Molecular Mass
258.2957
Exact Mass
258.04629857
Charge
0
InChI
InChI=1S/C13H10N2O2S/c1-8-11(12(16)17)18-13-14-10(7-15(8)13)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)
InChIKey
PLPFFNBQLCHDKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2n(c1C)cc(n2)c1ccccc1
Isomeric Smiles
c12n(c(c(s1)C(=O)O)C)cc(n2)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
3.43
H Donor
1
Polar Surface Area
54.60
Rotatable Bonds
2
JChem
Log P
2.06
LogD (pH = 7.4)
-0.65
LogD (pH = 5.5)
0.39
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Polar Surface Area
54.60
Molar Refractivity
80
Polarizability
27.02
Acid pKa
2.82
Lipinski's Rule of Five
true
LOG S
-4.08
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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