Molecule

ID:44843

General Information
Structure
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-6-4-7(11)5-6/h6H,4-5H2,1-3H3,(H,10,12)
InChIKey
FNHPTFKSPUTESA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC1CC(=O)C1
Isomeric Smiles
C(=O)(NC1CC(=O)C1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.520852
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.90936893
LogD (pH = 7.4)
0.9093689
Log P
0.90936893
Molar Refractivity
46.9374
Polarizability
18.603695
Polar Surface Area
55.4
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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