Molecule

ID:112987

General Information
Structure
MolImage
Molecular Formula
C₆H₅Cl₂N₃O₂
Molecular Mass
222.0288
Exact Mass
220.97588178
Charge
0
InChI
InChI=1S/C6H5Cl2N3O2/c1-13-5(12)3-2(7)4(9)11-6(8)10-3/h1H3,(H2,9,10,11)
InChIKey
YEUYMEGMXJWEDE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Cl)nc(c1Cl)N
Isomeric Smiles
c1(c(c(nc(n1)Cl)N)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.645426
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.517189
LogD (pH = 7.4)
1.5171894
Log P
1.5171894
Molar Refractivity
49.6929
Polarizability
18.301676
Polar Surface Area
78.1
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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