Molecule

ID:117337

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-12-6-3-8-4(7(10)11)2-5(6)9/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
ASXFTGFWMQJKMS-UHFFFAOYSA-N
Canonic Smiles
COc1c[nH]c(cc1=O)C(=O)O
Isomeric Smiles
c1(cc(=O)c(c[nH]1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0889049
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.6116145
LogD (pH = 7.4)
-3.6766825
Log P
-0.23261881
Molar Refractivity
41.6403
Polarizability
14.97705
Polar Surface Area
75.63
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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