Molecule

ID:4544

General Information
Structure
Molecular Formula
C₁₂H₁₂N₆OS
Molecular Mass
288.32828
Exact Mass
288.07933003
Charge
0
InChI
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKey
QSBQXAOOVSQABJ-UHFFFAOYSA-N
Canonic Smiles
O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1
Isomeric Smiles
O=c1n(Cc2nnn[nH]2)cnc2c1c1CCCCc1s2
Calculated Properties
JChem
Acid pKa
4.0980086
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.32272112
LogD (pH = 7.4)
-0.070211224
Log P
1.5329788
Molar Refractivity
77.6823
Polarizability
26.781466
Polar Surface Area
87.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.19
LOG S
-3.37
Solubility (Water)
1.22e-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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