Molecule

ID:31238

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅O₂
Molecular Mass
243.22146
Exact Mass
243.07562455
Charge
0
InChI
InChI=1S/C11H9N5O2/c17-10(18)8-6-9(7-4-2-1-3-5-7)16-11(12-8)13-14-15-16/h1-6,9H,(H,17,18)(H,12,13,15)
InChIKey
ZGTZWBRETITZCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CC(n2c(N1)nnn2)c1ccccc1
Isomeric Smiles
n12c(nnn1)NC(=CC2c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7910447
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.7898649
LogD (pH = 7.4)
-2.3455188
Log P
0.9209885
Molar Refractivity
77.6689
Polarizability
23.107796
Polar Surface Area
92.93
Rotatable Bonds
2
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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