Molecule

ID:28937

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO
Molecular Mass
201.2643
Exact Mass
201.11536411
Charge
0
InChI
InChI=1S/C13H15NO/c1-10-5-6-11(2)13(8-10)14-9-12-4-3-7-15-12/h3-8,14H,9H2,1-2H3
InChIKey
JTZXSZRKFLIXQJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)NCc1ccco1)C
Isomeric Smiles
c1(NCc2occc2)c(ccc(c1)C)C
Calculated Properties
JChem
Acid pKa
19.6445
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2555974
LogD (pH = 7.4)
3.2575614
Log P
3.2575865
Molar Refractivity
63.3377
Polarizability
23.302317
Polar Surface Area
25.17
Rotatable Bonds
3
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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