Molecule

ID:41197

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂S
Molecular Mass
229.097
Exact Mass
227.93568117
Charge
0
InChI
InChI=1S/C7H5BrN2S/c8-7-2-1-6(11-7)5-3-4-9-10-5/h1-4H,(H,9,10)
InChIKey
RBOKZFIVGFLORX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1ccn[nH]1
Isomeric Smiles
c1(sc(cc1)Br)c1[nH]ncc1
Calculated Properties
JChem
Acid pKa
14.346929
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0223675
LogD (pH = 7.4)
3.0224016
Log P
3.022402
Molar Refractivity
48.1822
Polarizability
19.584608
Polar Surface Area
28.68
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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