Molecule

ID:2415

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
InChIKey
YJDAOHJWLUNFLX-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(O)cccc2c(=O)[nH]1
Isomeric Smiles
c1(O)c2nc(C)[nH]c(=O)c2ccc1
Calculated Properties
JChem
Acid pKa
7.6533265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.46680883
LogD (pH = 7.4)
0.2789856
Log P
0.4698752
Molar Refractivity
49.3708
Polarizability
17.457506
Polar Surface Area
61.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.48
LOG S
-2.23
Solubility (Water)
1.04e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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