Molecule

ID:92084

General Information
Structure
Molecular Formula
C₈H₅NO₄
Molecular Mass
179.1296
Exact Mass
179.02185765
Charge
0
InChI
InChI=1S/C8H5NO4/c10-4-1-2-6-5(3-4)7(11)13-8(12)9-6/h1-3,10H,(H,9,12)
InChIKey
JYDXUDOZEQAXBH-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)c(=O)oc(=O)[nH]2
Isomeric Smiles
[nH]1c2ccc(cc2c(=O)oc1=O)O
Calculated Properties
JChem
Acid pKa
7.3187513
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1660464
LogD (pH = 7.4)
0.83182704
Log P
1.1725428
Molar Refractivity
43.8072
Polarizability
15.948514
Polar Surface Area
75.63
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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