Molecule

ID:41845

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃
Molecular Mass
242.2301
Exact Mass
242.06914219
Charge
0
InChI
InChI=1S/C13H10N2O3/c1-2-18-13(17)10-7-15-11-8(6-14)4-3-5-9(11)12(10)16/h3-5,7H,2H2,1H3,(H,15,16)
InChIKey
IOXBKBFKCYONPW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cccc2C#N
Isomeric Smiles
c1cc(c2c(c1)c(c(cn2)C(=O)OCC)O)C#N
Calculated Properties
JChem
Acid pKa
9.032388
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.69359
LogD (pH = 7.4)
2.683945
Log P
2.6937163
Molar Refractivity
64.4557
Polarizability
25.648603
Polar Surface Area
83.21
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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