Molecule

ID:101027

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-11(2,10(13)14)15-9-5-3-8(7-12)4-6-9/h3-6H,1-2H3,(H,13,14)
InChIKey
GBGYSMXMZDBILF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)OC(C(=O)O)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1ccc(C#N)cc1)(C)C
Calculated Properties
JChem
Acid pKa
2.710847
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.56611615
LogD (pH = 7.4)
-1.3492199
Log P
2.151184
Molar Refractivity
53.5346
Polarizability
20.736328
Polar Surface Area
70.32
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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