Molecule

ID:44864

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-12-5-2-4(7(10)11)3-8-6(5)9/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
ZITCWCFJHLJFOA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cnc1O)C(=O)O
Isomeric Smiles
c1(c(ncc(c1)C(=O)O)O)OC
Calculated Properties
JChem
Acid pKa
3.7432904
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2114675
LogD (pH = 7.4)
-2.741516
Log P
0.54637724
Molar Refractivity
39.9149
Polarizability
15.031488
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
No Data Available
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Molecule Details
References
Bioactivity
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