Molecule

ID:13572

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₅
Molecular Mass
253.21144
Exact Mass
253.06987047
Charge
0
InChI
InChI=1S/C10H11N3O5/c1-12-7-6(9(17)13(2)10(12)18)4(3-5(14)15)8(16)11-7/h4H,3H2,1-2H3,(H,11,16)(H,14,15)
InChIKey
COPXXGSWRBNVHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)Nc2c1c(=O)n(c(=O)n2C)C
Isomeric Smiles
n1(c(=O)n(c2c(c1=O)C(C(=O)N2)CC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.9299781
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.2566216
LogD (pH = 7.4)
-4.8829
Log P
-1.6797553
Molar Refractivity
66.9632
Polarizability
21.88195
Polar Surface Area
107.02
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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