Molecule

ID:101306

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂
Molecular Mass
201.22124
Exact Mass
201.0789786
Charge
0
InChI
InChI=1S/C12H11NO2/c14-9-10-4-6-11(7-5-10)15-12-3-1-2-8-13-12/h1-8,14H,9H2
InChIKey
ZDTXOQRCIVCMLT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)Oc1ccccn1
Isomeric Smiles
c1(ncccc1)Oc1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
14.985382
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0828497
LogD (pH = 7.4)
2.0829668
Log P
2.0829682
Molar Refractivity
57.2713
Polarizability
22.213642
Polar Surface Area
42.35
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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