Molecule

ID:113942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NaO₄
Molecular Mass
244.21899
Exact Mass
244.07115318
Charge
0
InChI
InChI=1S/C12H14O4.Na/c1-6-9-7(13)4-12(2,3)5-8(9)16-10(6)11(14)15;/h4-5H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKey
ORLIFCQCRHQEAQ-UHFFFAOYSA-M
Canonic Smiles
O=C1CC(C)(C)Cc2c1c(C)c(o2)C(=O)[O-].[Na+]
Isomeric Smiles
c12c(c(oc1CC(CC2=O)(C)C)C(=O)[O-])C.[Na+]
Calculated Properties
JChem
Acid pKa
2.9356747
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.6572929
LogD (pH = 7.4)
-1.6182116
Log P
1.8635355
Molar Refractivity
68.9073
Polarizability
21.641857
Polar Surface Area
70.34
Rotatable Bonds
1
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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