Molecule

ID:30843

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-2-13-9-10(7-8-14)11-5-3-4-6-12(11)13/h3-6,9,14H,2,7-8H2,1H3
InChIKey
PFIKXVUVZVLBIC-UHFFFAOYSA-N
Canonic Smiles
OCCc1cn(c2c1cccc2)CC
Isomeric Smiles
n1(cc(c2c1cccc2)CCO)CC
Calculated Properties
JChem
Acid pKa
15.818073
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1738033
LogD (pH = 7.4)
2.1738033
Log P
2.1738033
Molar Refractivity
58.3607
Polarizability
23.411808
Polar Surface Area
25.16
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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