Molecule

ID:76508

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂N₃S₂
Molecular Mass
292.20798
Exact Mass
290.9458446
Charge
0
InChI
InChI=1S/C9H7Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
InChIKey
CWHKSVGUSBSCQP-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
s1c(nnc1SCc1cc(c(cc1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
14.472947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.744866
LogD (pH = 7.4)
3.7448676
Log P
3.7448676
Molar Refractivity
72.0665
Polarizability
26.766413
Polar Surface Area
51.8
Rotatable Bonds
3
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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