Molecule

ID:8917

General Information
Structure
Molecular Formula
C₉H₇BrN₂S
Molecular Mass
255.13428
Exact Mass
253.95133123
Charge
0
InChI
InChI=1S/C9H7BrN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
InChIKey
ZKPXIPSWVWPFDF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1cc[nH]c1=S
Isomeric Smiles
c1c[nH]c(=S)n1c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
9.868375
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.1723642
LogD (pH = 7.4)
3.171018
Log P
3.1723816
Molar Refractivity
60.6326
Polarizability
23.305325
Polar Surface Area
15.27
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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