Molecule
ID:44754
General Information
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)
InChIKey
VNTNLTOJGXENIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CNc2c(O1)cccc2
Isomeric Smiles
C1(Oc2c(NC1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6584349
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0116496
LogD (pH = 7.4)
-2.4556959
Log P
-0.48049095
Molar Refractivity
46.5759
Polarizability
17.498959
Polar Surface Area
58.56
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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