Molecule

ID:17348

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₃
Molecular Mass
241.63112
Exact Mass
241.02541881
Charge
0
InChI
InChI=1S/C9H8ClN3O3/c10-6-7(9(15)16)12-13-4-5(1-2-14)3-11-8(6)13/h3-4,14H,1-2H2,(H,15,16)
InChIKey
DJSHWXLZXVHQLZ-UHFFFAOYSA-N
Canonic Smiles
OCCc1cnc2n(c1)nc(c2Cl)C(=O)O
Isomeric Smiles
n12c(c(c(n1)C(=O)O)Cl)ncc(c2)CCO
Calculated Properties
JChem
Acid pKa
2.9984913
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6422458
LogD (pH = 7.4)
-2.653016
Log P
0.82176197
Molar Refractivity
67.0335
Polarizability
21.097086
Polar Surface Area
87.72
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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