Molecule
ID:74246
General Information
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-3-4-10-5-7-11(8-6-10)12-9(2)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKey
HQQXWLXWAUYDAW-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)NC(=O)C
Isomeric Smiles
N(c1ccc(cc1)CCC)C(=O)C
Calculated Properties
JChem
Acid pKa
14.711041
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.613515
LogD (pH = 7.4)
2.613515
Log P
2.613515
Molar Refractivity
55.1642
Polarizability
20.65951
Polar Surface Area
29.1
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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