Molecule

ID:113917

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h1-7H,(H,13,14)
InChIKey
WGDPWMLPQRTMBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccc(c1)n1cccc1
Isomeric Smiles
n1(c2cc(C(=O)O)ncc2)cccc1
Calculated Properties
JChem
Acid pKa
0.95359486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.911469
LogD (pH = 7.4)
-0.92424554
Log P
-0.91131854
Molar Refractivity
60.5377
Polarizability
19.741743
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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