Molecule

ID:55470

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₂N₃S
Molecular Mass
254.17992
Exact Mass
253.02072379
Charge
0
InChI
InChI=1S/C8H11N3S.2ClH/c1-2-6(9)7-5-11-3-4-12-8(11)10-7;;/h3-6H,2,9H2,1H3;2*1H
InChIKey
IZAHNTMLBZDQBO-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nc2n(c1)ccs2)N.Cl.Cl
Isomeric Smiles
c1csc2n1cc(n2)C(N)CC.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.906321
LogD (pH = 7.4)
-0.22910768
Log P
1.1177
Molar Refractivity
60.4815
Polarizability
19.022387
Polar Surface Area
43.32
Rotatable Bonds
2
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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