Molecule

ID:83241

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆Cl₂N₄S
Molecular Mass
297.16314
Exact Mass
295.96902257
Charge
0
InChI
InChI=1S/C11H6Cl2N4S/c12-7-4-2-1-3-6(7)9-8(10(13)17-18-9)11-14-5-15-16-11/h1-5H,(H,14,15,16)
InChIKey
HPBSHMXTSZZCDO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1snc(c1c1[nH]ncn1)Cl
Isomeric Smiles
s1c(c(c2ncn[nH]2)c(n1)Cl)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
7.689706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6547399
LogD (pH = 7.4)
3.483008
Log P
3.657492
Molar Refractivity
85.5533
Polarizability
29.141516
Polar Surface Area
54.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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