Molecule

ID:72244

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-4-7(5-2)10-8(11)9(12)13-6-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKey
GSABFEQLGUXMPD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)NC(CC)CC
Isomeric Smiles
C(=O)(C(=O)OCC)NC(CC)CC
Calculated Properties
JChem
Acid pKa
12.526562
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7074449
LogD (pH = 7.4)
1.7074422
Log P
1.707445
Molar Refractivity
48.8906
Polarizability
19.316612
Polar Surface Area
55.4
Rotatable Bonds
6
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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