Molecule

ID:4968

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
InChIKey
BKXNPYSVWOVZGX-CMDGGOBGSA-N
Canonic Smiles
O=C1OCC/C/1=C\Nc1ccccc1
Isomeric Smiles
C1C/C(=C\Nc2ccccc2)/C(=O)O1
Calculated Properties
JChem
Acid pKa
15.648323
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6780815
LogD (pH = 7.4)
1.6780818
Log P
1.6780818
Molar Refractivity
54.6542
Polarizability
20.466404
Polar Surface Area
38.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.54
LOG S
-2.15
Solubility (Water)
1.35e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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