Molecule

ID:52057

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂S
Molecular Mass
231.11288
Exact Mass
229.95133123
Charge
0
InChI
InChI=1S/C7H7BrN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
QIGMVYSPXPXCPN-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccccc1Br
Isomeric Smiles
N(C(=S)N)c1c(cccc1)Br
Calculated Properties
JChem
Acid pKa
9.313764
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.5359695
LogD (pH = 7.4)
2.531032
Log P
2.536033
Molar Refractivity
55.2114
Polarizability
20.618359
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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