Molecule

ID:30726

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₂S
Molecular Mass
301.15966
Exact Mass
299.95681054
Charge
0
InChI
InChI=1S/C10H8N2O2S.BrH/c11-10-12-7(4-15-10)6-1-2-8-9(3-6)14-5-13-8;/h1-4H,5H2,(H2,11,12);1H
InChIKey
WFMUQPPVWLHWNA-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)OCO2.Br
Isomeric Smiles
n1c(csc1N)c1cc2c(OCO2)cc1.Br
Calculated Properties
JChem
Acid pKa
16.701265
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1283011
LogD (pH = 7.4)
2.1434746
Log P
2.1436718
Molar Refractivity
55.9712
Polarizability
22.64666
Polar Surface Area
57.37
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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