Molecule

ID:28317

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₃
Molecular Mass
241.63112
Exact Mass
241.02541881
Charge
0
InChI
InChI=1S/C9H8ClN3O3/c1-16-9(15)6-4-11-13-7(14)2-5(3-10)12-8(6)13/h2,4,14H,3H2,1H3
InChIKey
SMKRDNLBYOSHNT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnn2c1nc(CCl)cc2O
Isomeric Smiles
c12n(c(cc(n2)CCl)O)ncc1C(=O)OC
Calculated Properties
JChem
Acid pKa
8.04072
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1096609
LogD (pH = 7.4)
1.0231646
Log P
1.1108892
Molar Refractivity
66.3778
Polarizability
21.28321
Polar Surface Area
76.72
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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