Molecule

ID:65430

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BrN₃OS
Molecular Mass
278.16938
Exact Mass
276.98844502
Charge
0
InChI
InChI=1S/C8H12BrN3OS/c1-5-3-12(4-6(2)13-5)8-11-10-7(9)14-8/h5-6H,3-4H2,1-2H3/t5-,6+
InChIKey
YVYAMLQGTQKWOA-OLQVQODUSA-N
Canonic Smiles
C[C@@H]1O[C@H](C)CN(C1)c1nnc(s1)Br
Isomeric Smiles
c1(sc(nn1)Br)N1C[C@@H](O[C@@H](C1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2193022
LogD (pH = 7.4)
2.2193024
Log P
2.2193024
Molar Refractivity
60.828
Polarizability
22.535154
Polar Surface Area
38.25
Rotatable Bonds
1
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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