Molecule

ID:69200

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-8(2,3)13-7(12)10-9(6-11)4-5-9/h11H,4-6H2,1-3H3,(H,10,12)
InChIKey
HFMAZNJKNNRONT-UHFFFAOYSA-N
Canonic Smiles
OCC1(CC1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(NC1(CC1)CO)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.083954
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.56586975
LogD (pH = 7.4)
0.5658697
Log P
0.56586975
Molar Refractivity
48.1849
Polarizability
19.142935
Polar Surface Area
58.56
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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