Molecule

ID:37467

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃O₂S
Molecular Mass
292.1529
Exact Mass
290.96770958
Charge
0
InChI
InChI=1S/C8H10BrN3O2S/c9-5-1-10-12(2-5)3-7-11-6(4-15-7)8(13)14/h1-2,6-7,11H,3-4H2,(H,13,14)
InChIKey
QCYBQYDULGXECP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)Cn1cc(cn1)Br
Isomeric Smiles
n1(ncc(c1)Br)CC1SCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0026073
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4207782
LogD (pH = 7.4)
-2.0501037
Log P
-1.3979706
Molar Refractivity
71.274
Polarizability
23.68576
Polar Surface Area
67.15
Rotatable Bonds
3
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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