Molecule

ID:36033

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-7(13)10-6-12-11-4-3-8(14-2)5-9(10)11/h3-6,12H,1-2H3
InChIKey
LHPUQMRYWUQVNA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C(=O)C
Isomeric Smiles
c1(ccc2[nH]cc(c2c1)C(=O)C)OC
Calculated Properties
JChem
Acid pKa
13.651911
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.471984
LogD (pH = 7.4)
1.4719838
Log P
1.471984
Molar Refractivity
54.0105
Polarizability
21.800825
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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