Molecule

ID:113656

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃S₂
Molecular Mass
221.30198
Exact Mass
221.00813924
Charge
0
InChI
InChI=1S/C9H7N3S2/c1-4-11-5-2-3-6-8(7(5)13-4)14-9(10)12-6/h2-3H,1H3,(H2,10,12)
InChIKey
LINJMDWVMVEFLA-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(s1)c1sc(nc1cc2)N
Isomeric Smiles
c12c3sc(nc3ccc2nc(s1)N)C
Calculated Properties
JChem
Acid pKa
16.251858
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.215327
LogD (pH = 7.4)
2.2318714
Log P
2.2320864
Molar Refractivity
56.8138
Polarizability
23.813972
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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