Molecule

ID:119138

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₃
Molecular Mass
245.2738
Exact Mass
245.10519335
Charge
0
InChI
InChI=1S/C14H15NO3/c1-3-4-10-8(2)15-12-6-5-9(14(17)18)7-11(12)13(10)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
KBXXUAZNZIOYCL-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
Isomeric Smiles
c12c(c(c(nc1ccc(c2)C(=O)O)C)CCC)O
Calculated Properties
JChem
Acid pKa
4.2160087
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.560731
LogD (pH = 7.4)
-0.104704686
Log P
2.6330886
Molar Refractivity
68.0511
Polarizability
27.076948
Polar Surface Area
70.42
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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