Molecule

ID:45786

General Information
Structure
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-6(2)8(11)10-5-3-4-7(10)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKey
WKQUFVTUGGLNNO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)C(C)C
Isomeric Smiles
N1(C(=O)C(C)C)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.0855947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.671183
LogD (pH = 7.4)
-2.351621
Log P
0.756323
Molar Refractivity
46.8316
Polarizability
18.36294
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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