Molecule

ID:77208

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO
Molecular Mass
185.22184
Exact Mass
185.08406398
Charge
0
InChI
InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
InChIKey
JTQRRRUVWBLIFL-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)c1ccncc1
Isomeric Smiles
n1ccc(cc1)c1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
14.990109
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5131792
LogD (pH = 7.4)
1.6336067
Log P
1.6354489
Molar Refractivity
55.8532
Polarizability
22.905584
Polar Surface Area
33.12
Rotatable Bonds
2
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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