Molecule

ID:86322

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-5-8(7(3)12)9(6(2)11-5)10(13)14-4/h11H,1-4H3
InChIKey
UXCLCGWWOLCBQA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)[nH]c(c1C(=O)C)C
Isomeric Smiles
[nH]1c(c(c(c1C)C(=O)C)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
11.43646
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0133766
LogD (pH = 7.4)
1.013342
Log P
1.0133771
Molar Refractivity
53.5443
Polarizability
19.76472
Polar Surface Area
59.16
Rotatable Bonds
3
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
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References
Bioactivity
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