Molecule
ID:66898
General Information
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-2-14-10(13)8-7(11)6-4-3-5-12-9(6)15-8/h3-5H,2,11H2,1H3
InChIKey
BBWDTHBRBASZIK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1oc2c(c1N)cccn2
Isomeric Smiles
c12c(cccn1)c(c(o2)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
18.459717
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3835189
LogD (pH = 7.4)
1.3835189
Log P
1.3835189
Molar Refractivity
54.0466
Polarizability
20.59102
Polar Surface Area
78.35
Rotatable Bonds
3
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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