Molecule

ID:87474

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂S
Molecular Mass
231.11288
Exact Mass
229.95133123
Charge
0
InChI
InChI=1S/C7H7BrN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
XBRVSIPVHYWULW-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cccc(c1)Br
Isomeric Smiles
N(c1cc(ccc1)Br)C(=S)N
Calculated Properties
JChem
Acid pKa
9.302483
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.5359678
LogD (pH = 7.4)
2.5309012
Log P
2.536033
Molar Refractivity
55.2114
Polarizability
20.613853
Polar Surface Area
38.05
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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