Molecule

ID:25296

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅NO₃
Molecular Mass
293.3166
Exact Mass
293.10519335
Charge
0
InChI
InChI=1S/C18H15NO3/c1-2-22-17-10-6-4-8-13(17)16-11-14(18(20)21)12-7-3-5-9-15(12)19-16/h3-11H,2H2,1H3,(H,20,21)
InChIKey
HKAYEAHVDMGFMR-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(nc2c(c(c1)C(=O)O)cccc2)c1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
3.5619977
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.086773
LogD (pH = 7.4)
0.6641195
Log P
4.0206957
Molar Refractivity
83.2115
Polarizability
34.640293
Polar Surface Area
59.42
Rotatable Bonds
4
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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