Molecule

ID:33874

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₇S
Molecular Mass
207.2158
Exact Mass
207.0327142
Charge
0
InChI
InChI=1S/C6H5N7S/c7-5-12-13-4(3-1-2-8-9-3)10-11-6(13)14-5/h1-2H,(H2,7,12)(H,8,9)
InChIKey
QNXJQBFOMCSIAE-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(s1)nnc2c1ccn[nH]1
Isomeric Smiles
n12c(sc(n2)N)nnc1c1[nH]ncc1
Calculated Properties
JChem
Acid pKa
9.524784
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.21806358
LogD (pH = 7.4)
-0.2211674
Log P
-0.218
Molar Refractivity
84.6655
Polarizability
18.577026
Polar Surface Area
97.78
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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