Molecule

ID:27786

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S₂
Molecular Mass
211.30716
Exact Mass
211.0237893
Charge
0
InChI
InChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)
InChIKey
KPYYIQKXNFIIQR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1cccs1
Isomeric Smiles
n1(c(nnc1S)c1sccc1)CC
Calculated Properties
JChem
Acid pKa
7.850724
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0523038
LogD (pH = 7.4)
1.9282209
Log P
2.0541837
Molar Refractivity
68.3489
Polarizability
21.877783
Polar Surface Area
30.71
Rotatable Bonds
2
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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