Molecule

ID:903

General Information
Structure
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Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
InChIKey
GXRZIMHKGDIBEW-UHFFFAOYSA-N
Canonic Smiles
C#CC1(CCCCC1)OC(=O)N
Isomeric Smiles
O(C1(CCCCC1)C#C)C(=O)N
Calculated Properties
JChem
LogD (pH = 7.4)
1.54
LogD (pH = 5.5)
1.54
Log P
1.54
Rotatable Bonds
2
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
15.37
Polar Surface Area
52.32
Polarizability
17.64
Molar Refractivity
44.57
LOG S
-2.41
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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