Molecule

ID:14043

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c16-9(17)5-13-11-10-7-3-1-2-4-8(7)18-12(10)15-6-14-11/h6H,1-5H2,(H,16,17)(H,13,14,15)
InChIKey
ZPFHRIOKAMZMLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ncnc2c1c1CCCCc1s2
Isomeric Smiles
c12c3c(sc1ncnc2NCC(=O)O)CCCC3
Calculated Properties
Provided by Enamine
CLogP
2.75
H Donor
2
Polar Surface Area
75.11
Rotatable Bonds
3
JChem
Log P
1.98
LogD (pH = 7.4)
-0.47
LogD (pH = 5.5)
1.26
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Polar Surface Area
75.11
Molar Refractivity
70
Polarizability
26.82
Acid pKa
4.65
Lipinski's Rule of Five
true
LOG S
-4.35
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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