Molecule

ID:123762

General Information
Structure
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c1-18-15(11-7-3-2-4-8-11)14(17(20)21)12-9-5-6-10-13(12)16(18)19/h2-10,14-15H,1H3,(H,20,21)
InChIKey
BLTJXHMXPMPPBX-UHFFFAOYSA-N
Canonic Smiles
CN1C(c2ccccc2)C(C(=O)O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(C(C1c1ccccc1)C(=O)O)cccc2)C
Calculated Properties
JChem
Acid pKa
4.05036
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0128167
LogD (pH = 7.4)
-0.655461
Log P
2.4740188
Molar Refractivity
78.6081
Polarizability
29.896152
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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