Molecule

ID:45872

General Information
Structure
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-10(6-8(11)12)9(13)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,12)
InChIKey
FCGBIKXPUUGDHE-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C1CCCC1)CC(=O)O
Isomeric Smiles
C(=O)(N(CC(=O)O)C)C1CCCC1
Calculated Properties
JChem
Acid pKa
4.134982
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.81642795
LogD (pH = 7.4)
-2.5126479
Log P
0.56398064
Molar Refractivity
46.9451
Polarizability
18.36294
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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