Molecule
ID:40127
General Information
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c11-9(12-13)7-1-3-8(4-2-7)10-14-5-6-15-10/h1-4,10,13H,5-6H2,(H2,11,12)
InChIKey
ALLSEOFWLPSQKK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)C1OCCO1)\N
Isomeric Smiles
C(=N\O)(/c1ccc(C2OCCO2)cc1)\N
Calculated Properties
JChem
Acid pKa
9.584222
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7616379
LogD (pH = 7.4)
0.8687725
Log P
0.8736869
Molar Refractivity
54.4594
Polarizability
20.91464
Polar Surface Area
77.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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