Molecule

ID:12947

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-9-3-4-12-11(7-9)10(2)8-13(16)15(12)6-5-14(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKey
IJPMOOLUWLFNOJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(=O)cc(c2c1ccc(c2)C)C
Isomeric Smiles
c1cc2c(cc1C)c(cc(=O)n2CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.330037
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7925347
LogD (pH = 7.4)
-0.9519034
Log P
1.9890205
Molar Refractivity
68.5023
Polarizability
25.798294
Polar Surface Area
57.61
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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