Molecule

ID:59708

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-7-13(11)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKey
PASGHKFXXDYQMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1ccc2c1cccc2C
Isomeric Smiles
n1(c2c(cc1)c(ccc2)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.8790107
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8104582
LogD (pH = 7.4)
0.04243405
Log P
2.5241013
Molar Refractivity
57.8664
Polarizability
23.334328
Polar Surface Area
42.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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