Molecule
ID:9905
General Information
Molecular Formula
C₁₀H₁₃NO
Molecular Mass
163.21632
Exact Mass
163.09971404
Charge
0
InChI
InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3
InChIKey
CYCSOZSEBPZGPC-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(cc1)N
Isomeric Smiles
c1cc(ccc1C(=O)CCC)N
Calculated Properties
JChem
Acid pKa
17.832745
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8455245
LogD (pH = 7.4)
1.8470523
Log P
1.8470719
Molar Refractivity
50.3891
Polarizability
18.88961
Polar Surface Area
43.09
Rotatable Bonds
3
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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