Molecule

ID:124621

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO
Molecular Mass
213.275
Exact Mass
213.11536411
Charge
0
InChI
InChI=1S/C14H15NO/c1-2-9-6-7-12-11(8-9)10-4-3-5-13(16)14(10)15-12/h6-8,15H,2-5H2,1H3
InChIKey
MFDAJCCYTKYPBV-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c1CCCC(=O)c1[nH]2
Isomeric Smiles
c12[nH]c3c(c1CCCC2=O)cc(cc3)CC
Calculated Properties
JChem
Acid pKa
12.593194
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2578778
LogD (pH = 7.4)
3.2578754
Log P
3.2578778
Molar Refractivity
64.9329
Polarizability
25.880505
Polar Surface Area
32.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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