Molecule

ID:10920

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂S
Molecular Mass
255.33658
Exact Mass
255.1041478
Charge
0
InChI
InChI=1S/C11H17N3O2S/c1-14-10(8-5-3-2-4-6-8)12-13-11(14)17-7-9(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKey
BNHIXPXOCQCHTR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(n1C)C1CCCCC1
Isomeric Smiles
n1nc(n(c1C1CCCCC1)C)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8149598
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.12577629
LogD (pH = 7.4)
-1.431217
Log P
1.6934948
Molar Refractivity
68.233
Polarizability
25.588362
Polar Surface Area
68.01
Rotatable Bonds
4
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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