Molecule

ID:21866

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h1-8H2,(H,13,14)
InChIKey
NQZZZROTIKCZGY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCCC1)CCC(=O)O
Isomeric Smiles
N1(C(=O)CCC(=O)O)CCCCCC1
Calculated Properties
JChem
Acid pKa
4.6316934
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.38566044
LogD (pH = 7.4)
-2.1627736
Log P
0.53686136
Molar Refractivity
51.8956
Polarizability
20.189966
Polar Surface Area
57.61
Rotatable Bonds
3
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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