Molecule

ID:128530

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₆
Molecular Mass
319.69836
Exact Mass
319.05711286
Charge
0
InChI
InChI=1S/C11H14ClN3O6/c12-3-7(17)13-6-1-2-15(11(20)14-6)10-9(19)8(18)5(4-16)21-10/h1-2,5,8-10,16,18-19H,3-4H2,(H,13,14,17,20)
InChIKey
WEJWVQRPBCYTRE-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1ccc(nc1=O)NC(=O)CCl
Isomeric Smiles
c1cn(c(=O)nc1NC(=O)CCl)C1C(C(C(O1)CO)O)O
Calculated Properties
JChem
Acid pKa
11.821892
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.328732
LogD (pH = 7.4)
-2.3287468
Log P
-2.3287318
Molar Refractivity
68.7418
Polarizability
27.2138
Polar Surface Area
131.69
Rotatable Bonds
4
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
References
Bioactivity
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