Molecule

ID:68010

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
InChIKey
YPKUGKJFOOZLHN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(nc1)C(=O)O
Isomeric Smiles
c1(ccc(cn1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1634808
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0735798
LogD (pH = 7.4)
-2.5858583
Log P
-0.38567325
Molar Refractivity
37.2485
Polarizability
14.354084
Polar Surface Area
59.42
Rotatable Bonds
2
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
References
Bioactivity
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