Molecule

ID:16079

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂N₃O₄
Molecular Mass
310.13392
Exact Mass
309.02831127
Charge
0
InChI
InChI=1S/C10H11N3O4.2ClH/c11-4-1-2-5-6(3-4)13-9(12-5)7(14)8(15)10(16)17;;/h1-3,7-8,14-15H,11H2,(H,12,13)(H,16,17);2*1H
InChIKey
ATZKJIANXSPWGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(c1nc2c([nH]1)ccc(c2)N)O)O.Cl.Cl
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)N)C(C(C(=O)O)O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.5714312
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-2.7433016
LogD (pH = 7.4)
-3.8429897
Log P
-2.6819735
Molar Refractivity
57.6793
Polarizability
23.109457
Polar Surface Area
132.46
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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