Molecule
ID:124784
General Information
Molecular Formula
C₉H₇Cl₂N₃OS
Molecular Mass
276.14238
Exact Mass
274.96868822
Charge
0
InChI
InChI=1S/C9H7Cl2N3OS/c10-5-1-2-7(6(11)3-5)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14)
InChIKey
GTSLKQLOFRYRTJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1COc1c(cc(cc1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
14.09303
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4516718
LogD (pH = 7.4)
2.4516735
Log P
2.4516735
Molar Refractivity
65.5753
Polarizability
24.417961
Polar Surface Area
61.03
Rotatable Bonds
3
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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