Molecule

ID:14182

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c1-9-6-7-13-10(8-9)14-11(15)4-2-3-5-12(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
IJVVSZYWTSPYNQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(NC(=O)CCCCC(=O)O)ncc1
Isomeric Smiles
c1(cc(ccn1)C)NC(=O)CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7936153
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.1389046
LogD (pH = 7.4)
-1.3939171
Log P
0.6783493
Molar Refractivity
64.2141
Polarizability
23.992226
Polar Surface Area
79.29
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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