Molecule

ID:12447

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₂
Molecular Mass
239.26922
Exact Mass
239.09462866
Charge
0
InChI
InChI=1S/C15H13NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,17,18)
InChIKey
ZAJJJOMMWPVJMH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c2ccccc2c2c1cccc2
Isomeric Smiles
c12c3c(n(c1cccc2)CCC(=O)O)cccc3
Calculated Properties
JChem
Acid pKa
4.8775887
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3147688
LogD (pH = 7.4)
0.5466001
Log P
3.0295577
Molar Refractivity
69.1529
Polarizability
29.143215
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
References
Bioactivity
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