Molecule

ID:17286

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂
Molecular Mass
251.27992
Exact Mass
251.09462866
Charge
0
InChI
InChI=1S/C16H13NO2/c18-16(19)10-9-11-12-5-1-3-7-14(12)17-15-8-4-2-6-13(11)15/h1-8H,9-10H2,(H,18,19)
InChIKey
IXQDDWNYDRVIHS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c2ccccc2nc2c1cccc2
Isomeric Smiles
c1(c2c(nc3c1cccc3)cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.722901
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1948578
LogD (pH = 7.4)
1.0573105
Log P
2.1896849
Molar Refractivity
71.9661
Polarizability
30.57171
Polar Surface Area
50.19
Rotatable Bonds
3
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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