Molecule

ID:2460

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
InChIKey
JTEDVYBZBROSJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2ccccc12)CCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
0.10
LogD (pH = 5.5)
1.87
Log P
2.60
Rotatable Bonds
4
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.86
Polar Surface Area
53.09
Polarizability
22.03
Molar Refractivity
57.65
LOG S
-2.49
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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