Molecule

ID:118114

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃S₂
Molecular Mass
197.28058
Exact Mass
197.00813924
Charge
0
InChI
InChI=1S/C7H7N3S2/c8-7-10-9-6(12-7)4-5-2-1-3-11-5/h1-3H,4H2,(H2,8,10)
InChIKey
APSBLGAQNPFHCG-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)Cc1cccs1
Isomeric Smiles
s1c(nnc1N)Cc1sccc1
Calculated Properties
JChem
Acid pKa
14.787705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4738897
LogD (pH = 7.4)
1.4739017
Log P
1.4739019
Molar Refractivity
51.6154
Polarizability
18.458975
Polar Surface Area
51.8
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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