Molecule
ID:10855
General Information
Molecular Formula
C₈H₅Cl₂N₃S
Molecular Mass
246.1164
Exact Mass
244.95812354
Charge
0
InChI
InChI=1S/C8H5Cl2N3S/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
InChIKey
KNZULSYPOPMUED-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1nnc(s1)N
Isomeric Smiles
c1(sc(nn1)N)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.703872
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8364706
LogD (pH = 7.4)
2.8364754
Log P
2.8364756
Molar Refractivity
70.2741
Polarizability
22.498056
Polar Surface Area
51.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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