Molecule

ID:77575

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6,12H,(H,10,11)
InChIKey
LKTJPAUDNOBJAZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1cc[nH]n1
Isomeric Smiles
n1c(c2c(cccc2)O)cc[nH]1
Calculated Properties
JChem
Acid pKa
9.514312
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5409392
LogD (pH = 7.4)
1.5377853
Log P
1.541091
Molar Refractivity
46.74
Polarizability
18.705019
Polar Surface Area
48.91
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
No Data Available
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Molecule Details
References
Bioactivity
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