Molecule
ID:17582
General Information
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c16-13-12-9(4-3-7-11(12)14(17)18)8-15(13)10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2,(H,17,18)
InChIKey
KLAMZNJTPDLNDX-UHFFFAOYSA-N
Canonic Smiles
O=C1N(Cc2c1c(ccc2)C(=O)O)C1CCCC1
Isomeric Smiles
c12c(CN(C2=O)C2CCCC2)cccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6136298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15246305
LogD (pH = 7.4)
-1.3035132
Log P
2.0347502
Molar Refractivity
67.1538
Polarizability
25.09981
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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