Molecule

ID:81309

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-3-14-9-7-10(12)11(8-9)5-4-6-13-2/h7H,3-6,8H2,1-2H3
InChIKey
HSJMVZIIYXITIA-UHFFFAOYSA-N
Canonic Smiles
COCCCN1CC(=CC1=O)OCC
Isomeric Smiles
N1(C(=O)C=C(C1)OCC)CCCOC
Calculated Properties
JChem
Acid pKa
9.038744
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.39056915
LogD (pH = 7.4)
-0.40028742
Log P
-0.39042962
Molar Refractivity
55.3949
Polarizability
20.796312
Polar Surface Area
38.77
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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