Molecule

ID:102382

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O₄
Molecular Mass
261.66228
Exact Mass
261.05163356
Charge
0
InChI
InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H
InChIKey
KZOWNALBTMILAP-UHFFFAOYSA-N
Canonic Smiles
OCC1OC2C(C1O)Oc1n2ccc(=N)n1.Cl
Isomeric Smiles
Cl.OCC1OC2C(Oc3nc(=N)ccn23)C1O
Calculated Properties
JChem
Acid pKa
12.978742
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.2794793
LogD (pH = 7.4)
-1.189257
Log P
-1.1879754
Molar Refractivity
62.4472
Polarizability
20.28107
Polar Surface Area
98.37
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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