Molecule

ID:37757

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₃S₂
Molecular Mass
313.35604
Exact Mass
313.03033124
Charge
0
InChI
InChI=1S/C10H11N5O3S2/c1-2-5-12-15-10(20-5)11-8(18)9-14-13-6(19-9)3-4-7(16)17/h2-4H2,1H3,(H,16,17)(H,11,15,18)
InChIKey
ISIAWXAYUSUEIU-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc(s1)NC(=O)c1nnc(s1)CCC(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1nnc(s1)CC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
2.802926
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-2.5920718
LogD (pH = 7.4)
-4.292194
Log P
0.44854572
Molar Refractivity
75.606
Polarizability
26.806187
Polar Surface Area
117.96
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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