Molecule

ID:44902

General Information
Structure
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Molecular Formula
C₁₀H₁₁NO₃
Molecular Mass
193.19924
Exact Mass
193.07389322
Charge
0
InChI
InChI=1S/C10H11NO3/c1-13-9-6-8(4-3-5-12)7-11-10(9)14-2/h6-7,12H,5H2,1-2H3
InChIKey
HGJYEILCQKBSLF-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc(c(c1)OC)OC
Isomeric Smiles
c1(c(ncc(c1)C#CCO)OC)OC
Calculated Properties
JChem
Acid pKa
14.085171
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7411165
LogD (pH = 7.4)
0.7411817
Log P
0.7411826
Molar Refractivity
49.5888
Polarizability
19.536024
Polar Surface Area
51.58
Rotatable Bonds
4
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
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Related Proteins
No Data Available
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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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