Molecule

ID:16121

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-2-13-10(14)8-6-4-3-5-7(8)9(12-13)11(15)16/h3-6H,2H2,1H3,(H,15,16)
InChIKey
FFEQVFZHBLPYNH-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(C(=O)O)c2c(c1=O)cccc2
Isomeric Smiles
c1(nn(c(=O)c2c1cccc2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5657442
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4613602
LogD (pH = 7.4)
-2.1333506
Log P
1.3751123
Molar Refractivity
57.4365
Polarizability
21.080381
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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