Molecule
ID:35422
General Information
Molecular Formula
C₁₁H₁₅N₃O₃S
Molecular Mass
269.3201
Exact Mass
269.08341236
Charge
0
InChI
InChI=1S/C11H15N3O3S/c1-2-17-11(16)14-4-3-6-7(5-14)18-10(13)8(6)9(12)15/h2-5,13H2,1H3,(H2,12,15)
InChIKey
NSIGBZABEAQJEV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)N
Isomeric Smiles
c1(c(sc2c1CCN(C(=O)OCC)C2)N)C(=O)N
Calculated Properties
JChem
Acid pKa
14.891865
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9081161
LogD (pH = 7.4)
0.9081162
Log P
0.9081162
Molar Refractivity
68.3823
Polarizability
25.320456
Polar Surface Area
98.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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