Molecule

ID:34853

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c10-6-1-2-8-7(5-6)12-4-3-11-9(12)13-8/h1-2,5H,3-4,10H2
InChIKey
HJCGGAYYNMECPO-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2c(cc1)sc1=NCCn21
Isomeric Smiles
c12=NCCn1c1c(s2)ccc(c1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3667375
LogD (pH = 7.4)
1.3959492
Log P
1.3963339
Molar Refractivity
56.6275
Polarizability
20.446054
Polar Surface Area
41.62
Rotatable Bonds
0
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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