Molecule

ID:27784

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrN₃OS
Molecular Mass
288.1642
Exact Mass
286.97279496
Charge
0
InChI
InChI=1S/C9H10BrN3OS/c1-5(2)13-8(11-12-9(13)15)6-3-4-7(10)14-6/h3-5H,1-2H3,(H,12,15)
InChIKey
OTNORTFRTDBCHR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(o1)c1nnc(n1C(C)C)S
Isomeric Smiles
c1(n(c(nn1)S)C(C)C)c1oc(cc1)Br
Calculated Properties
JChem
Acid pKa
7.128417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2132413
LogD (pH = 7.4)
1.7946519
Log P
2.2229655
Molar Refractivity
75.6735
Polarizability
24.863422
Polar Surface Area
43.85
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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