Molecule

ID:68003

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
InChIKey
HHJUJCWZKJMCLC-UHFFFAOYSA-N
Canonic Smiles
Cn1c2ccccc2c2c1CCCC2=O
Isomeric Smiles
n1(c2CCCC(=O)c2c2ccccc12)C
Calculated Properties
JChem
Acid pKa
16.142668
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3676565
LogD (pH = 7.4)
2.3676565
Log P
2.3676565
Molar Refractivity
60.3414
Polarizability
24.031748
Polar Surface Area
22.0
Rotatable Bonds
0
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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