Molecule

ID:77407

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₂
Molecular Mass
174.15614
Exact Mass
174.04292744
Charge
0
InChI
InChI=1S/C9H6N2O2/c1-10-6-2-3-8-7(4-6)9(12)11-5-13-8/h2-4H,5H2,(H,11,12)
InChIKey
OMXNFSFDSWCWEZ-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]c1ccc2c(c1)C(=O)NCO2
Isomeric Smiles
O1c2c(cc(cc2)[N+]#[C-])C(=O)NC1
Calculated Properties
JChem
Acid pKa
11.637633
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4452298
LogD (pH = 7.4)
-1.4452517
Log P
-1.4452294
Molar Refractivity
53.2182
Polarizability
17.131163
Polar Surface Area
42.69
Rotatable Bonds
0
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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