Molecule

ID:40565

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-6-5-7(12-9(10)11-6)8-3-2-4-13-8/h2-5H,1H3,(H2,10,11,12)
InChIKey
HOVGXOGNNMTUTM-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)nc(c1)c1cccs1
Isomeric Smiles
n1c(nc(cc1c1sccc1)C)N
Calculated Properties
JChem
Acid pKa
16.585909
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8264796
LogD (pH = 7.4)
1.841001
Log P
1.8411894
Molar Refractivity
53.6143
Polarizability
21.054722
Polar Surface Area
51.8
Rotatable Bonds
1
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
2
H Donor
1
Log P
2.18
LOG S
-2.46
Polar Surface Area
51.8
Rotatable Bonds
1
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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