Molecule

ID:37755

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₃S₂
Molecular Mass
313.35604
Exact Mass
313.03033124
Charge
0
InChI
InChI=1S/C10H11N5O3S2/c1-3-5-12-15-10(19-5)11-6(16)7-13-14-8(20-7)9(17)18-4-2/h3-4H2,1-2H3,(H,11,15,16)
InChIKey
HOFMVQRDWGIOJM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnc(s1)C(=O)Nc1nnc(s1)CC
Isomeric Smiles
s1c(nnc1C(=O)Nc1nnc(s1)CC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
5.027696
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.4998507
LogD (pH = 7.4)
-0.23045225
Log P
1.0384481
Molar Refractivity
76.5231
Polarizability
27.037369
Polar Surface Area
106.96
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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