Molecule

ID:90872

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-10(13)9-5-7(1-3-11-9)8-2-4-14-6-8/h1-6H,(H,12,13)
InChIKey
KTSJSOJZQGFEOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccc(c1)c1cocc1
Isomeric Smiles
o1ccc(c1)c1cc(ncc1)C(=O)O
Calculated Properties
JChem
Acid pKa
0.93612844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23401324
LogD (pH = 7.4)
-1.6748949
Log P
0.33332533
Molar Refractivity
48.4349
Polarizability
19.579432
Polar Surface Area
63.33
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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