Molecule

ID:5840

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
InChIKey
CYKCUAPYWQDIKR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)n1cncc1
Isomeric Smiles
c1cc(O)ccc1n1ccnc1
Calculated Properties
JChem
Acid pKa
10.95869
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.95750827
LogD (pH = 7.4)
1.4001724
Log P
1.432845
Molar Refractivity
55.9873
Polarizability
18.017763
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.87
LOG S
-1.82
Solubility (Water)
2.41e+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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