Molecule

ID:119925

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-7-6-8(2)13-11(12-7)14-9(10(15)16)4-5-17-3/h6,9H,4-5H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKey
OWIFURCXKBFSNX-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)NC(C(=O)O)CCSC
Calculated Properties
JChem
Acid pKa
3.719161
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.59469795
LogD (pH = 7.4)
-2.0469248
Log P
-0.271696
Molar Refractivity
69.7123
Polarizability
26.02188
Polar Surface Area
75.11
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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