Molecule

ID:36166

General Information
Structure
Molecular Formula
C₁₁H₁₅N₃O₂S
Molecular Mass
253.3207
Exact Mass
253.08849774
Charge
0
InChI
InChI=1S/C11H15N3O2S/c1-11(2)7(10(15)16)14-9(17-11)6-4-3-5-13-8(6)12/h3-5,7,9,14H,1-2H3,(H2,12,13)(H,15,16)
InChIKey
XBVPIFRZBQGDPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(SC1(C)C)c1cccnc1N
Isomeric Smiles
C1(NC(C(S1)(C)C)C(=O)O)c1c(nccc1)N
Calculated Properties
JChem
Acid pKa
2.7585838
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3388743
LogD (pH = 7.4)
-1.9940526
Log P
-1.3251786
Molar Refractivity
67.1298
Polarizability
26.01812
Polar Surface Area
88.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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