Molecule

ID:28299

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₄S
Molecular Mass
273.3088
Exact Mass
273.07832698
Charge
0
InChI
InChI=1S/C10H15N3O4S/c1-12-7-9(6-11-12)18(16,17)13-4-2-8(3-5-13)10(14)15/h6-8H,2-5H2,1H3,(H,14,15)
InChIKey
RKYIHXMEFXISKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1cnn(c1)C
Isomeric Smiles
S(=O)(=O)(c1cn(nc1)C)N1CCC(C(=O)O)CC1
Calculated Properties
Provided by Enamine
CLogP
-0.71
H Donor
1
Polar Surface Area
92.50
Rotatable Bonds
2
JChem
Log P
-0.47
LogD (pH = 7.4)
-3.74
LogD (pH = 5.5)
-2.19
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Polar Surface Area
92.50
Molar Refractivity
75
Polarizability
26.55
Acid pKa
3.79
Lipinski's Rule of Five
true
LOG S
-0.06
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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