Molecule

ID:60088

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-8-3-2-4-10-9(8)5-6-12(10)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)
InChIKey
NVALGQXRMNJDQV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc2c1cccc2C
Isomeric Smiles
n1(c2c(cc1)c(ccc2)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.5643983
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3049339
LogD (pH = 7.4)
-0.46911067
Log P
2.2870886
Molar Refractivity
53.167
Polarizability
21.488943
Polar Surface Area
42.23
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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