Molecule

ID:17023

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-7-3-4-11-10(5-7)9(6-12(14)15)8(2)13-11/h3-5,13H,6H2,1-2H3,(H,14,15)
InChIKey
TYNHPLJFWKDNTJ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CC(=O)O)c2c([nH]1)ccc(c2)C
Isomeric Smiles
c12c([nH]c(c1CC(=O)O)C)ccc(c2)C
Calculated Properties
JChem
Acid pKa
4.80973
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6524539
LogD (pH = 7.4)
-0.12135964
Log P
2.4227388
Molar Refractivity
58.643
Polarizability
23.25086
Polar Surface Area
53.09
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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