Molecule

ID:33709

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-19-13-5-3-11(4-6-14(17)18)9-12(13)10-16-8-2-7-15-16/h2-9H,10H2,1H3,(H,17,18)/b6-4+
InChIKey
VZMDTVLANBSCPD-GQCTYLIASA-N
Canonic Smiles
COc1ccc(cc1Cn1cccn1)/C=C/C(=O)O
Isomeric Smiles
c1(Cn2nccc2)c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.8044362
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.42098168
LogD (pH = 7.4)
-1.135108
Log P
2.0239398
Molar Refractivity
83.0391
Polarizability
26.883223
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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