Molecule
ID:24525
General Information
Molecular Formula
C₆H₁₁Br₂N₃S
Molecular Mass
317.04464
Exact Mass
314.90404237
Charge
0
InChI
InChI=1S/C6H9N3S.2BrH/c7-6-9-4-1-2-8-3-5(4)10-6;;/h8H,1-3H2,(H2,7,9);2*1H
InChIKey
WSYOBFPJSWHLHC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)CNCC2.Br.Br
Isomeric Smiles
n1c(sc2c1CCNC2)N.Br.Br
Calculated Properties
JChem
Acid pKa
16.75429
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5516891
LogD (pH = 7.4)
-0.8734189
Log P
0.24786283
Molar Refractivity
41.204
Polarizability
15.499806
Polar Surface Area
50.94
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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