Molecule

ID:85352

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₅S
Molecular Mass
245.73238
Exact Mass
245.05019409
Charge
0
InChI
InChI=1S/C8H11N5S.ClH/c9-7(10)13-8(11)12-5-3-1-2-4-6(5)14;/h1-4,14H,(H6,9,10,11,12,13);1H
InChIKey
BMGGNODBBMNANE-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NC(=N)Nc1ccccc1S.Cl
Isomeric Smiles
N(C(=N)Nc1ccccc1S)C(=N)N.Cl
Calculated Properties
JChem
Acid pKa
5.018514
H Acceptors
5
H Donor
6
LogD (pH = 5.5)
-1.3137364
LogD (pH = 7.4)
-0.2420636
Log P
1.10525
Molar Refractivity
80.9162
Polarizability
21.92014
Polar Surface Area
97.78
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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