Molecule

ID:14757

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₅S
Molecular Mass
257.74308
Exact Mass
257.05019409
Charge
0
InChI
InChI=1S/C9H11N5S.ClH/c10-6-7-15-9-11-12-13-14(9)8-4-2-1-3-5-8;/h1-5H,6-7,10H2;1H
InChIKey
BXFHHLXGMZPLHK-UHFFFAOYSA-N
Canonic Smiles
NCCSc1nnnn1c1ccccc1.Cl
Isomeric Smiles
n1(c2ccccc2)c(nnn1)SCCN.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7117649
LogD (pH = 7.4)
-0.70232546
Log P
1.266468
Molar Refractivity
63.3781
Polarizability
23.941387
Polar Surface Area
69.62
Rotatable Bonds
4
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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