Molecule

ID:89251

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)
InChIKey
MBHJQDUXANKYCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(c1)n1cccc1
Isomeric Smiles
n1cc(cc(c1)n1cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8241937
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0028499
LogD (pH = 7.4)
-2.5974214
Log P
0.033465505
Molar Refractivity
60.9097
Polarizability
19.742125
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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