Molecule

ID:42216

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO
Molecular Mass
185.22184
Exact Mass
185.08406398
Charge
0
InChI
InChI=1S/C12H11NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,13H,3,5,7H2
InChIKey
PDZIFGIQUYFQGK-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1[nH]c1c2cccc1
Isomeric Smiles
c12[nH]c3c(c1CCCC2=O)cccc3
Calculated Properties
JChem
Acid pKa
12.355949
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2998877
LogD (pH = 7.4)
2.2998836
Log P
2.299888
Molar Refractivity
55.2907
Polarizability
22.269718
Polar Surface Area
32.86
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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