Molecule

ID:6378

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₂S
Molecular Mass
225.26754
Exact Mass
225.05719761
Charge
0
InChI
InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)
InChIKey
OYHOEDBNAJPFKK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nc2c(s1)C(=O)NCCC2
Isomeric Smiles
CC(=O)Nc1nc2CCCNC(=O)c2s1
Calculated Properties
JChem
Acid pKa
10.6903305
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.11912521
LogD (pH = 7.4)
0.11891668
Log P
0.119127885
Molar Refractivity
56.8487
Polarizability
20.781137
Polar Surface Area
71.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.11
LOG S
-2.97
Solubility (Water)
2.41e-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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