Molecule

ID:33740

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-19-13-4-2-11(3-5-14(17)18)8-12(13)9-16-7-6-15-10-16/h2-8,10H,9H2,1H3,(H,17,18)/b5-3+
InChIKey
CGKHUVNPONYDDE-HWKANZROSA-N
Canonic Smiles
COc1ccc(cc1Cn1cncc1)/C=C/C(=O)O
Isomeric Smiles
c1(Cn2cncc2)c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.9212246
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.97642547
LogD (pH = 7.4)
0.25883815
Log P
1.007142
Molar Refractivity
71.9872
Polarizability
26.890167
Polar Surface Area
64.35
Rotatable Bonds
5
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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