Molecule

ID:35990

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-7-4-3-5-8-6-9(11(13)14-2)12-10(7)8/h3-6,12H,1-2H3
InChIKey
PMDNIVYCPCHSRL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)c(C)ccc2
Isomeric Smiles
c1cc(c2[nH]c(cc2c1)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
11.601194
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.508907
LogD (pH = 7.4)
2.5088832
Log P
2.5089073
Molar Refractivity
54.0885
Polarizability
21.735096
Polar Surface Area
42.09
Rotatable Bonds
2
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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