Molecule

ID:57680

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₅O₂S₂
Molecular Mass
337.4205
Exact Mass
337.06671675
Charge
0
InChI
InChI=1S/C13H15N5O2S2/c1-8-2-4-9(5-3-8)16-11(20)10(19)15-6-7-21-13-18-17-12(14)22-13/h2-5H,6-7H2,1H3,(H2,14,17)(H,15,19)(H,16,20)
InChIKey
ZAXNHCYZMLGLGH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)NC(=O)C(=O)NCCSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCCNC(=O)C(=O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
11.311967
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.5855755
LogD (pH = 7.4)
1.5855285
Log P
1.5855778
Molar Refractivity
90.5053
Polarizability
32.677727
Polar Surface Area
110.0
Rotatable Bonds
6
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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