Molecule

ID:132003

General Information
Structure
Molecular Formula
C₉H₁₂ClN₃O₄
Molecular Mass
261.66228
Exact Mass
261.05163356
Charge
0
InChI
InChI=1S/C9H12ClN3O4/c10-3-4-6(14)7(15)8(17-4)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)
InChIKey
BPGIZMWGUQVFSE-UHFFFAOYSA-N
Canonic Smiles
ClCC1OC(C(C1O)O)n1ccc(nc1=O)N
Isomeric Smiles
c1cn(c(=O)nc1N)C1C(C(C(O1)CCl)O)O
Calculated Properties
JChem
Acid pKa
12.570104
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.442926
LogD (pH = 7.4)
-1.4429283
Log P
-1.4429255
Molar Refractivity
57.5958
Polarizability
22.71267
Polar Surface Area
108.38
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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