Molecule

ID:124268

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂OS
Molecular Mass
247.11228
Exact Mass
245.94624585
Charge
0
InChI
InChI=1S/C7H6N2OS.BrH/c8-7-9-5-2-1-4(10)3-6(5)11-7;/h1-3,10H,(H2,8,9);1H
InChIKey
OMFMOZUDBJEVDC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)sc(n2)N.Br
Isomeric Smiles
c1(nc2c(s1)cc(cc2)O)N.Br
Calculated Properties
JChem
Acid pKa
9.247034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.598552
LogD (pH = 7.4)
1.6582133
Log P
1.6652305
Molar Refractivity
43.2833
Polarizability
17.344465
Polar Surface Area
59.14
Rotatable Bonds
0
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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