Molecule

ID:28532

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃
Molecular Mass
224.25634
Exact Mass
224.11609238
Charge
0
InChI
InChI=1S/C11H16N2O3/c1-8-9(10(11(14)15)12-16-8)7-13-5-3-2-4-6-13/h2-7H2,1H3,(H,14,15)
InChIKey
OCTCTEVMLMPUQO-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1CN1CCCCC1)C(=O)O
Isomeric Smiles
c1(c(c(on1)C)CN1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5094366
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3543127
LogD (pH = 7.4)
-1.3904321
Log P
-1.3529688
Molar Refractivity
60.2186
Polarizability
22.319384
Polar Surface Area
66.57
Rotatable Bonds
3
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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