Molecule

ID:33620

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₄S
Molecular Mass
271.29292
Exact Mass
271.06267691
Charge
0
InChI
InChI=1S/C10H13N3O4S/c14-8(15)3-4-18-5-7-12-10(17-13-7)9(16)11-6-1-2-6/h6H,1-5H2,(H,11,16)(H,14,15)
InChIKey
UZJXHPNMSYMQDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSCc1noc(n1)C(=O)NC1CC1
Isomeric Smiles
c1(nc(no1)CSCCC(=O)O)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
3.6283412
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5657046
LogD (pH = 7.4)
-3.0674913
Log P
0.30354106
Molar Refractivity
65.2754
Polarizability
24.25821
Polar Surface Area
105.32
Rotatable Bonds
7
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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