Molecule

ID:115230

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₃
Molecular Mass
212.24564
Exact Mass
212.11609238
Charge
0
InChI
InChI=1S/C10H16N2O3/c1-3-5-12-7-8(10(13)14)9(11-12)15-6-4-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey
BTFWETPLDFOALH-UHFFFAOYSA-N
Canonic Smiles
CCCOc1nn(cc1C(=O)O)CCC
Isomeric Smiles
c1(c(nn(c1)CCC)OCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.067603
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.80928487
LogD (pH = 7.4)
-0.864981
Log P
2.2541358
Molar Refractivity
67.5395
Polarizability
21.175814
Polar Surface Area
64.35
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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