Molecule

ID:41503

General Information
Structure
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-12-7(11)4-3-8-6(10)2-5(4)9/h2-3H,1H3,(H2,8,9,10)
InChIKey
YRIXOKHFULWNHE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(cc1O)O
Isomeric Smiles
c1(c(cc(nc1)O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.078095
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3963641
LogD (pH = 7.4)
1.3954843
Log P
1.3963772
Molar Refractivity
40.2017
Polarizability
15.195206
Polar Surface Area
79.65
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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