Molecule

ID:71249

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,9H2,1H3,(H,10,12)
InChIKey
MHEBKJBEJUTXJQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]c(=O)n2C
Isomeric Smiles
c1(=O)n(c2c([nH]1)cc(cc2)N)C
Calculated Properties
JChem
Acid pKa
12.886169
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.3579488
LogD (pH = 7.4)
0.36143678
Log P
0.3614828
Molar Refractivity
47.8111
Polarizability
16.752247
Polar Surface Area
58.36
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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