Molecule

ID:5697

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)
InChIKey
CUEYNOAJNUCBAP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1n[nH]c(=S)n1N
Isomeric Smiles
Nn1c(=S)[nH]nc1c1ccccc1C
Calculated Properties
JChem
Acid pKa
7.504928
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.394191
LogD (pH = 7.4)
2.174225
Log P
2.4011314
Molar Refractivity
61.3523
Polarizability
22.905434
Polar Surface Area
53.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-2.84
Solubility (Water)
2.96e-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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