Molecule

ID:16902

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
InChIKey
OVOIVNZYILYGKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)N1CCOCC1
Isomeric Smiles
c1(N2CCOCC2)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.8933624
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.79936993
LogD (pH = 7.4)
-1.2157614
Log P
-0.790251
Molar Refractivity
54.9739
Polarizability
20.291298
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
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Molecule Details
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References
Bioactivity
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