Molecule
ID:124047
General Information
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-8-4-2-5-9-10-6-3-7-11(15)13(10)14-12(8)9/h2,4-5,14H,3,6-7H2,1H3
InChIKey
MYXBAASANSTUBM-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1[nH]c1c2cccc1C
Isomeric Smiles
c12[nH]c3c(c1CCCC2=O)cccc3C
Calculated Properties
JChem
Acid pKa
12.69306
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8133092
LogD (pH = 7.4)
2.8133073
Log P
2.8133092
Molar Refractivity
60.3319
Polarizability
24.035597
Polar Surface Area
32.86
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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