Molecule

ID:63264

General Information
Structure
Molecular Formula
C₈H₆ClN₃O₂
Molecular Mass
211.60514
Exact Mass
211.01485413
Charge
0
InChI
InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-6(9)10-3-11-7(4)12-5/h2-3H,1H3,(H,10,11,12)
InChIKey
XMIPXNXFZLDDPZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)ncnc2Cl
Isomeric Smiles
c1nc2c(c(n1)Cl)cc([nH]2)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.452093
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2458011
LogD (pH = 7.4)
1.2266573
Log P
1.2636595
Molar Refractivity
51.5303
Polarizability
19.549585
Polar Surface Area
67.87
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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