Molecule
ID:9966
General Information
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
InChIKey
SKTHXBXIQFAXPC-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)CC#N
Isomeric Smiles
c1cc(ccc1OCCCC)CC#N
Calculated Properties
JChem
Acid pKa
14.230197
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8351707
LogD (pH = 7.4)
2.8351707
Log P
2.8351707
Molar Refractivity
56.6817
Polarizability
21.89688
Polar Surface Area
33.02
Rotatable Bonds
5
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
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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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