Molecule

ID:30278

General Information
Structure
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-2-4-3-5(6(8)9)7-10-4/h3H,2H2,1H3,(H,8,9)
InChIKey
TULZZUANLRGWPM-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1)C(=O)O
Isomeric Smiles
c1(noc(c1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9150357
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4878983
LogD (pH = 7.4)
-2.1024504
Log P
1.1033082
Molar Refractivity
34.0579
Polarizability
12.401892
Polar Surface Area
63.33
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
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Molecule Details
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References
Bioactivity
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