Molecule

ID:64010

General Information
Structure
Molecular Formula
C₈H₆KNO₄
Molecular Mass
219.23584
Exact Mass
218.99338936
Charge
0
InChI
InChI=1S/C8H7NO4.K/c1-13-8(12)6-2-5(7(10)11)3-9-4-6;/h2-4H,1H3,(H,10,11);/q;+1/p-1
InChIKey
FXKBCTXZLXUHEH-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1cc(cnc1)C(=O)OC.[K+]
Isomeric Smiles
COC(=O)c1cc(C(=O)[O-])cnc1.[K+]
Calculated Properties
JChem
Acid pKa
3.7049835
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.3892589
LogD (pH = 7.4)
-2.8917058
Log P
0.41663325
Molar Refractivity
54.0197
Polarizability
16.216145
Polar Surface Area
79.32
Rotatable Bonds
3
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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