Molecule
ID:121817
General Information
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-5-8(10(13)14-4)6(2)11-9(5)7(3)12/h11H,1-4H3
InChIKey
ISPUHNBBDLEMTL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)[nH]c(c1C)C(=O)C
Isomeric Smiles
c1(c(c([nH]c1C)C(=O)C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.358157
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2472377
LogD (pH = 7.4)
1.2471963
Log P
1.2472383
Molar Refractivity
53.3133
Polarizability
19.764154
Polar Surface Area
59.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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