Molecule
ID:121637
General Information
Molecular Formula
C₁₁H₁₇N₃O₃S
Molecular Mass
271.33598
Exact Mass
271.09906242
Charge
0
InChI
InChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)14-6-4-5-7(14)8-12-13-9(18)16-8/h7H,4-6H2,1-3H3,(H,13,18)/t7-/m0/s1
InChIKey
VGGMWALYBMDYCA-ZETCQYMHSA-N
Canonic Smiles
O=C(N1CCC[C@H]1c1nnc(o1)S)OC(C)(C)C
Isomeric Smiles
c1(oc(nn1)S)[C@H]1N(C(=O)OC(C)(C)C)CCC1
Calculated Properties
JChem
Acid pKa
7.020655
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2521932
LogD (pH = 7.4)
0.77107
Log P
1.2646048
Molar Refractivity
69.3231
Polarizability
26.363155
Polar Surface Area
68.46
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
No Data Available
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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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