Molecule

ID:40329

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c1-3-16-10(15)11(2)9(14)13-8-7(17-11)5-4-6-12-8/h4-6H,3H2,1-2H3,(H,12,13,14)
InChIKey
ONAUSXBUFNGCCQ-UHFFFAOYSA-N
Canonic Smiles
CC1(Oc2cccnc2NC1=O)C(=O)OCC
Isomeric Smiles
C1(C(=O)Nc2c(O1)cccn2)(C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
10.8540325
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.053495
LogD (pH = 7.4)
1.0609412
Log P
1.061185
Molar Refractivity
59.1928
Polarizability
22.492186
Polar Surface Area
77.52
Rotatable Bonds
3
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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