Molecule

ID:45216

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅NO₂
Molecular Mass
171.1522
Exact Mass
171.03202841
Charge
0
InChI
InChI=1S/C10H5NO2/c1-2-6-4-3-5-7-8(6)9(12)10(13)11-7/h1,3-5H,(H,11,12,13)
InChIKey
MWOQOTSLYZKRIQ-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cccc2c1C(=O)C(=O)N2
Isomeric Smiles
C1(=O)Nc2c(C1=O)c(C#C)ccc2
Calculated Properties
JChem
Acid pKa
8.852754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7521957
LogD (pH = 7.4)
1.7380929
Log P
1.7523788
Molar Refractivity
45.6473
Polarizability
17.116228
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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