Molecule

ID:79491

General Information
Structure
MolImage
Molecular Formula
C₉H₇NOS₂
Molecular Mass
209.28798
Exact Mass
208.99690585
Charge
0
InChI
InChI=1S/C9H7NOS2/c11-10-9(7-3-1-5-12-7)8-4-2-6-13-8/h1-6,11H
InChIKey
UXSSDPITEOFAMK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccs1)\c1cccs1
Isomeric Smiles
s1c(ccc1)/C(=N/O)/c1cccs1
Calculated Properties
JChem
Acid pKa
7.7406907
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2653563
LogD (pH = 7.4)
3.1054008
Log P
3.2678413
Molar Refractivity
54.235
Polarizability
20.512438
Polar Surface Area
32.59
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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