Molecule

ID:10185

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6/h2-5H,1H3,(H,13,14)
InChIKey
STQOBEMCYUGNTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cccnc2nc1C
Isomeric Smiles
c1cnc2c(c1)cc(c(n2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5274904
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.938618
LogD (pH = 7.4)
-2.3399901
Log P
1.0271857
Molar Refractivity
51.2429
Polarizability
19.473137
Polar Surface Area
63.08
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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