Molecule
ID:31258
General Information
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-9-8-10-4-2-3-5-11(10)12(9)6-7-13/h2-5,8,13H,6-7H2,1H3
InChIKey
UGWPLPRMZKDWIK-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(C)cc2c1cccc2
Isomeric Smiles
n1(c(cc2c1cccc2)C)CCO
Calculated Properties
JChem
Acid pKa
15.467253
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8051432
LogD (pH = 7.4)
1.8051432
Log P
1.8051432
Molar Refractivity
53.4832
Polarizability
21.564625
Polar Surface Area
25.16
Rotatable Bonds
2
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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