Molecule

ID:27968

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₃OS
Molecular Mass
300.1749
Exact Mass
298.97279496
Charge
0
InChI
InChI=1S/C10H10BrN3OS/c1-14-9(12-13-10(14)16)6-15-8-4-2-7(11)3-5-8/h2-5H,6H2,1H3,(H,13,16)
InChIKey
VBFPDMAMUFTRTF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1ccc(Br)cc1)S)C
Calculated Properties
JChem
Acid pKa
7.148598
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2948756
LogD (pH = 7.4)
1.8876117
Log P
2.3041782
Molar Refractivity
69.6344
Polarizability
26.059679
Polar Surface Area
39.94
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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