Molecule

ID:16555

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O₂S
Molecular Mass
303.17554
Exact Mass
301.9724606
Charge
0
InChI
InChI=1S/C10H10N2O2S.BrH/c11-10-12-7-3-1-6(2-4-9(13)14)5-8(7)15-10;/h1,3,5H,2,4H2,(H2,11,12)(H,13,14);1H
InChIKey
ZKODSKZSSNNJAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc2c(c1)sc(n2)N.Br
Isomeric Smiles
c12c(ccc(c1)CCC(=O)O)nc(s2)N.Br
Calculated Properties
JChem
Acid pKa
3.9287477
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0979365
LogD (pH = 7.4)
-0.5528656
Log P
1.3300654
Molar Refractivity
57.211
Polarizability
22.791965
Polar Surface Area
76.21
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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