Molecule

ID:116387

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃S
Molecular Mass
253.27764
Exact Mass
253.05211223
Charge
0
InChI
InChI=1S/C10H11N3O3S/c1-2-17(14,15)8-5-3-7(4-6-8)9-12-13-10(11)16-9/h3-6H,2H2,1H3,(H2,11,13)
InChIKey
BCMIXGGLRCZSAA-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1ccc(S(=O)(=O)CC)cc1
Calculated Properties
JChem
Acid pKa
12.816541
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.1840854
LogD (pH = 7.4)
0.18408398
Log P
0.18408555
Molar Refractivity
74.9281
Polarizability
24.731426
Polar Surface Area
99.08
Rotatable Bonds
3
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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