Molecule

ID:116606

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅O
Molecular Mass
227.22206
Exact Mass
227.08070993
Charge
0
InChI
InChI=1S/C11H9N5O/c1-7-2-4-8(5-3-7)16-10-9(14-15-16)11(17)13-6-12-10/h2-6H,1H3,(H,12,13,17)
InChIKey
KWXWEYGSHCIMQI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12c(nnn1c1ccc(cc1)C)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.540527
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4178969
LogD (pH = 7.4)
1.3914771
Log P
1.4182472
Molar Refractivity
63.5406
Polarizability
22.97682
Polar Surface Area
72.17
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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