Molecule
ID:116983
General Information
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c13-11-8-10(6-7-12-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKey
YZUKXJQGAVJSTK-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCC(C1)c1ccccc1
Isomeric Smiles
C1(=O)NCCC(C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.819863
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2857823
LogD (pH = 7.4)
1.2857825
Log P
1.2857825
Molar Refractivity
51.5025
Polarizability
20.016054
Polar Surface Area
29.1
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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