Molecule

ID:115809

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H8ClN3O2/c1-14-7-3-2-5(10)4-6(7)8-12-13-9(11)15-8/h2-4H,1H3,(H2,11,13)
InChIKey
CMKALBAFLIKUDV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1nnc(o1)N)Cl
Isomeric Smiles
c1(oc(nn1)N)c1c(ccc(c1)Cl)OC
Calculated Properties
JChem
Acid pKa
12.625468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2811531
LogD (pH = 7.4)
1.2811508
Log P
1.2811532
Molar Refractivity
67.5269
Polarizability
21.307539
Polar Surface Area
74.17
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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