Molecule

ID:37452

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₄
Molecular Mass
258.2295
Exact Mass
258.06405681
Charge
0
InChI
InChI=1S/C13H10N2O4/c1-8-11(12(13(16)17)15-19-8)7-18-10-4-2-9(6-14)3-5-10/h2-5H,7H2,1H3,(H,16,17)
InChIKey
PLYQSBIOZCYNIS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OCc1c(C)onc1C(=O)O
Isomeric Smiles
o1c(c(c(n1)C(=O)O)COc1ccc(cc1)C#N)C
Calculated Properties
JChem
Acid pKa
3.8695574
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3686328
LogD (pH = 7.4)
-1.2253693
Log P
2.0036838
Molar Refractivity
66.3313
Polarizability
24.44843
Polar Surface Area
96.35
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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