Molecule

ID:92096

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c1-13-11(17)14(9(12-13)10(15)16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)
InChIKey
MPUGNJGGFZXMCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c(=O)n1Cc1ccccc1)C
Isomeric Smiles
n1c(n(Cc2ccccc2)c(=O)n1C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8452046
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0297916
LogD (pH = 7.4)
-1.9187685
Log P
1.571561
Molar Refractivity
59.3665
Polarizability
22.463663
Polar Surface Area
73.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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