Molecule

ID:48482

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c13-7-3-5-12(6-7)9-8(10(14)15)2-1-4-11-9/h1-2,4,7,13H,3,5-6H2,(H,14,15)
InChIKey
BILSMTPKWHRMBA-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(C1)c1ncccc1C(=O)O
Isomeric Smiles
c1(N2CC(CC2)O)c(C(=O)O)cccn1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2929373
LogD (pH = 7.4)
-2.142293
Log P
-1.2516876
Molar Refractivity
54.7583
Polarizability
20.223583
Polar Surface Area
73.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
2.4344394
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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