Molecule

ID:16821

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃S
Molecular Mass
165.21558
Exact Mass
165.03606824
Charge
0
InChI
InChI=1S/C7H7N3S/c1-4-2-3-5-7(6(4)8)10-11-9-5/h2-3H,8H2,1H3
InChIKey
HREWQZHLWPVDGL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1N)nsn2
Isomeric Smiles
c12c(ccc(c1N)C)nsn2
Calculated Properties
JChem
Acid pKa
17.71361
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8013572
LogD (pH = 7.4)
1.8013701
Log P
1.8013703
Molar Refractivity
46.282
Polarizability
17.674643
Polar Surface Area
51.8
Rotatable Bonds
0
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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