Molecule

ID:54173

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-4-3-5(2)9-7(10)6(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
InChIKey
IBXQMVFDHWEASI-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(n1)O)C(=O)O
Isomeric Smiles
c1(c(nc(cc1C)C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3157845
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.1712585
LogD (pH = 7.4)
-1.4243796
Log P
1.9988401
Molar Refractivity
43.0844
Polarizability
15.96449
Polar Surface Area
70.42
Rotatable Bonds
1
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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