Molecule

ID:37458

General Information
Structure
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c1-5-6(3-12(2)11-5)8-10-7(4-15-8)9(13)14/h3,7-8,10H,4H2,1-2H3,(H,13,14)
InChIKey
DBEAJUWJEQROSB-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1C1NC(CS1)C(=O)O)C
Isomeric Smiles
N1C(CSC1c1c(nn(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0182233
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9362842
LogD (pH = 7.4)
-2.782101
Log P
-1.9015597
Molar Refractivity
68.7663
Polarizability
22.453327
Polar Surface Area
67.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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