Molecule

ID:40899

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-16-11(14)10-8(6-12-15)7-4-2-3-5-9(7)13-10/h2-6,13,15H,1H3/b12-6+
InChIKey
JHOPJHRKUMGBEK-WUXMJOGZSA-N
Canonic Smiles
O/N=C/c1c([nH]c2c1cccc2)C(=O)OC
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)/C=N/O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.129757
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7172668
LogD (pH = 7.4)
1.7095889
Log P
1.717468
Molar Refractivity
59.453
Polarizability
23.213154
Polar Surface Area
74.68
Rotatable Bonds
3
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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