Molecule

ID:61840

General Information
Structure
MolImage
Molecular Formula
C₅H₅Cl₂N₃O
Molecular Mass
194.0187
Exact Mass
192.98096716
Charge
0
InChI
InChI=1S/C5H5Cl2N3O/c6-3-2(1-11)4(7)10-5(8)9-3/h11H,1H2,(H2,8,9,10)
InChIKey
KNCSWCBPUXNVMR-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Cl)nc(nc1Cl)N
Isomeric Smiles
n1c(nc(c(c1Cl)CO)Cl)N
Calculated Properties
JChem
Acid pKa
13.986295
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.78068525
LogD (pH = 7.4)
0.7806893
Log P
0.7806895
Molar Refractivity
45.9168
Polarizability
16.235346
Polar Surface Area
72.03
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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