Molecule
ID:34071
General Information
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-2-12-6-5-10-7-9(8-13)3-4-11(10)12/h3-7,13H,2,8H2,1H3
InChIKey
KZCBMVLBYCXGQW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)ccn2CC
Isomeric Smiles
n1(c2c(cc1)cc(cc2)CO)CC
Calculated Properties
JChem
Acid pKa
14.923999
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8851421
LogD (pH = 7.4)
1.8851421
Log P
1.8851421
Molar Refractivity
53.6057
Polarizability
21.642054
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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