Molecule

ID:9444

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO
Molecular Mass
209.24324
Exact Mass
209.08406398
Charge
0
InChI
InChI=1S/C14H11NO/c15-11-10-12-6-4-5-9-14(12)16-13-7-2-1-3-8-13/h1-9H,10H2
InChIKey
PCMQCXFXODBYGN-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccccc1Oc1ccccc1
Isomeric Smiles
c1ccc(c(c1)CC#N)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
12.906028
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1692302
LogD (pH = 7.4)
3.1692288
Log P
3.1692302
Molar Refractivity
62.5857
Polarizability
24.197142
Polar Surface Area
33.02
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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