Molecule

ID:87087

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c1-11-8(9)5-6(10-11)7-3-2-4-12-7/h2-5H,9H2,1H3
InChIKey
NFTITKUYTQZKIZ-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1N)c1cccs1
Isomeric Smiles
s1c(ccc1)c1nn(c(c1)N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4708923
LogD (pH = 7.4)
1.4716846
Log P
1.4716947
Molar Refractivity
60.5692
Polarizability
19.643646
Polar Surface Area
43.84
Rotatable Bonds
1
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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