Molecule

ID:14094

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)
InChIKey
NAJVRARAUNYNDX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNC(=O)c1cccnc1
Isomeric Smiles
c1(C(=O)NCCCC(=O)O)cccnc1
Calculated Properties
JChem
Acid pKa
3.0240912
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9305928
LogD (pH = 7.4)
-3.4497225
Log P
-0.88832474
Molar Refractivity
53.4152
Polarizability
20.211308
Polar Surface Area
79.29
Rotatable Bonds
5
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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