Molecule

ID:102913

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₅
Molecular Mass
262.64704
Exact Mass
262.03564914
Charge
0
InChI
InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
InChIKey
NJCXGFKPQSFZIB-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1cc(Cl)c(=O)[nH]c1=O
Isomeric Smiles
OCC1OC(CC1O)n1cc(Cl)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
7.972004
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.85526407
LogD (pH = 7.4)
-0.95558345
Log P
-0.8538184
Molar Refractivity
55.8462
Polarizability
22.147081
Polar Surface Area
99.1
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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