Molecule

ID:41986

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c13-10(14)8-2-1-3-11-9(8)12-4-6-15-7-5-12/h1-3H,4-7H2,(H,13,14)
InChIKey
YDUPMJIUJMCXAL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCOCC1
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
2.4266663
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7689904
LogD (pH = 7.4)
-1.6320844
Log P
-0.7262971
Molar Refractivity
54.9739
Polarizability
20.292189
Polar Surface Area
62.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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