Molecule

ID:11429

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
InChIKey
IJEUISLJVBUNRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.762258
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4128902
LogD (pH = 7.4)
-2.9532442
Log P
0.32630563
Molar Refractivity
34.4974
Polarizability
12.325682
Polar Surface Area
63.33
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
References
Bioactivity
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