Molecule

ID:13173

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13H,9-10H2
InChIKey
WDTGNYDDCJERKR-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CNCc1ccco1
Isomeric Smiles
c1cccc(c1)CNCc1ccco1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.003650798
LogD (pH = 7.4)
1.7241054
Log P
2.3163145
Molar Refractivity
56.3095
Polarizability
22.009098
Polar Surface Area
25.17
Rotatable Bonds
4
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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