Molecule

ID:17456

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-19-13-5-4-11(14(17)18)7-12(13)16-9-10-3-2-6-15-8-10/h2-8,16H,9H2,1H3,(H,17,18)
InChIKey
ROOPRDHQLJWLMT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NCc1cccnc1)C(=O)O
Isomeric Smiles
c1(c(ccc(c1)C(=O)O)OC)NCc1cccnc1
Calculated Properties
JChem
Acid pKa
5.2839966
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7979895
LogD (pH = 7.4)
-0.8590351
Log P
0.9676545
Molar Refractivity
72.4269
Polarizability
26.855276
Polar Surface Area
71.45
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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