Molecule

ID:11138

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c15-13(16)12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-2,4,6H,3,5,7H2,(H,15,16)
InChIKey
YHLOYZLGFGTCEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c2CCCc2nc2c1cccc2
Isomeric Smiles
c1(c2c(nc3c1cccc3)CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.786177
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7522982
LogD (pH = 7.4)
-0.6798765
Log P
2.3000836
Molar Refractivity
59.6929
Polarizability
23.914652
Polar Surface Area
50.19
Rotatable Bonds
1
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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