Molecule

ID:64639

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)14-5-4-7-8(6-14)17-9(12)13-7/h4-6H2,1-3H3,(H2,12,13)
InChIKey
BMLHPGOMLGKYIJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)sc(n2)N)OC(C)(C)C
Isomeric Smiles
c12c(nc(s1)N)CCN(C(=O)OC(C)(C)C)C2
Calculated Properties
JChem
Acid pKa
16.545935
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.505428
LogD (pH = 7.4)
1.5307231
Log P
1.5310559
Molar Refractivity
66.1991
Polarizability
25.21181
Polar Surface Area
68.45
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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