Molecule

ID:113018

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-5-4-8(12)11-7(9-5)3-6(2)10-11/h3-4,12H,1-2H3
InChIKey
TYMREJTVWXQVHG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)cc(n2)C
Isomeric Smiles
n12c(nc(cc1O)C)cc(n2)C
Calculated Properties
JChem
Acid pKa
8.714406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70095265
LogD (pH = 7.4)
0.68119127
Log P
0.70143867
Molar Refractivity
54.1908
Polarizability
16.538157
Polar Surface Area
50.42
Rotatable Bonds
0
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
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References
Bioactivity
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