Molecule

ID:11713

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)[nH]c(=O)c1C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.080507
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3828198
LogD (pH = 7.4)
-3.061567
Log P
0.04953897
Molar Refractivity
44.2207
Polarizability
16.03812
Polar Surface Area
66.4
Rotatable Bonds
1
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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