Molecule

ID:17198

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7H,1-4,13H2
InChIKey
HCNLIGSQZDOOGG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c1CCCCc1o2
Isomeric Smiles
c12c3c(oc1CCCC2)ccc(c3)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.515434
LogD (pH = 7.4)
2.519736
Log P
2.5197911
Molar Refractivity
57.1132
Polarizability
22.349146
Polar Surface Area
39.16
Rotatable Bonds
0
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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