Molecule

ID:1854

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
InChIKey
CTFDMGIBHFQWKB-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1sc(nc1C)C
Isomeric Smiles
Cc1sc(c(n1)C)c1nc(ncc1)N
Calculated Properties
JChem
Acid pKa
16.359306
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8402036
LogD (pH = 7.4)
0.84257466
Log P
0.842605
Molar Refractivity
56.1576
Polarizability
21.933193
Polar Surface Area
64.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-2.9
Solubility (Water)
2.59e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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