Molecule

ID:57747

General Information
Structure
Molecular Formula
C₁₀H₇N₃O₃S₃
Molecular Mass
313.37588
Exact Mass
312.9649541
Charge
0
InChI
InChI=1S/C10H7N3O3S3/c14-8-5-18-10(17)13(8)11-9-6-3-1-2-4-7(6)19(15,16)12-9/h1-4H,5H2,(H,11,12)
InChIKey
LPTLUGFAYUQECV-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC(=S)N1NC1=NS(=O)(=O)c2c1cccc2
Isomeric Smiles
S1(=O)(=O)N=C(NN2C(=S)SCC2=O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
18.042877
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1842917
LogD (pH = 7.4)
1.1843157
Log P
1.184316
Molar Refractivity
86.7968
Polarizability
30.036299
Polar Surface Area
78.84
Rotatable Bonds
1
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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