Molecule

ID:55539

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₂NaO₂S
Molecular Mass
248.27719
Exact Mass
248.05954295
Charge
0
InChI
InChI=1S/C10H14N2O2S.Na/c13-10(14)8-7-15-9(11-8)6-12-4-2-1-3-5-12;/h7H,1-6H2,(H,13,14);/q;+1/p-1
InChIKey
XXYHWQOMCATUQX-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1csc(n1)CN1CCCCC1.[Na+]
Isomeric Smiles
c1(nc(sc1)CN1CCCCC1)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
2.3514028
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.1815752
LogD (pH = 7.4)
-1.4171063
Log P
-1.1789675
Molar Refractivity
68.9994
Polarizability
22.240187
Polar Surface Area
56.26
Rotatable Bonds
3
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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