Molecule

ID:58812

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃O
Molecular Mass
183.59504
Exact Mass
183.01993951
Charge
0
InChI
InChI=1S/C7H6ClN3O/c8-4-1-2-5-6(3-4)12-7(10-5)11-9/h1-3H,9H2,(H,10,11)
InChIKey
MFBZXNCPIAFRAT-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2c(o1)cc(cc2)Cl
Isomeric Smiles
n1c(oc2c1ccc(c2)Cl)NN
Calculated Properties
JChem
Acid pKa
-1.8068115
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9918468
LogD (pH = 7.4)
1.9997009
Log P
1.9998027
Molar Refractivity
46.7079
Polarizability
18.26648
Polar Surface Area
64.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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