Molecule

ID:37530

General Information
Structure
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)
InChIKey
MHACZVWKWUMHRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1n1cccn1
Isomeric Smiles
c1ccnn1c1c(cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4251585
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35833988
LogD (pH = 7.4)
-1.6828798
Log P
1.55389
Molar Refractivity
51.6759
Polarizability
19.73604
Polar Surface Area
55.12
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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