Molecule

ID:76113

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)3-7(1)8-4-11-5-12-8/h1-5H,6H2,(H,11,12)
InChIKey
LTACKSBIELGDGS-UHFFFAOYSA-N
Canonic Smiles
c1[nH]cc(n1)c1ccc2c(c1)OCO2
Isomeric Smiles
[nH]1cc(c2cc3c(cc2)OCO3)nc1
Calculated Properties
JChem
Acid pKa
13.712377
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.037383
LogD (pH = 7.4)
1.497976
Log P
1.5110849
Molar Refractivity
49.5439
Polarizability
20.550964
Polar Surface Area
47.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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