Molecule
ID:58910
General Information
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c1-8-4-5-9(7-13)10-3-2-6-12-11(8)10/h2-6,13H,7H2,1H3
InChIKey
ZDZBCAXDZRABLB-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c2c1cccn2)C
Isomeric Smiles
c1cc(c2c(c1CO)cccn2)C
Calculated Properties
JChem
Acid pKa
15.154543
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8573912
LogD (pH = 7.4)
1.8767195
Log P
1.8769721
Molar Refractivity
51.8364
Polarizability
21.218048
Polar Surface Area
33.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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