Molecule

ID:57546

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₃
Molecular Mass
268.26738
Exact Mass
268.08479225
Charge
0
InChI
InChI=1S/C15H12N2O3/c1-10-2-7-13(15(18)19)14(17-10)20-12-5-3-11(4-6-12)8-9-16/h2-7H,8H2,1H3,(H,18,19)
InChIKey
SWEOCMXUPJXANI-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)Oc1nc(C)ccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)ccc(n1)C)Oc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
4.4569936
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.254351
LogD (pH = 7.4)
-0.50954914
Log P
2.3349683
Molar Refractivity
72.59
Polarizability
27.393295
Polar Surface Area
83.21
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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