Molecule

ID:57758

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₃S
Molecular Mass
241.26694
Exact Mass
241.05211223
Charge
0
InChI
InChI=1S/C9H11N3O3S/c10-12(5-6-13)9-7-3-1-2-4-8(7)16(14,15)11-9/h1-4,13H,5-6,10H2
InChIKey
PJQIEGCCVWOYIG-UHFFFAOYSA-N
Canonic Smiles
OCCN(C1=NS(=O)(=O)c2c1cccc2)N
Isomeric Smiles
S1(=O)(=O)N=C(c2c1cccc2)N(N)CCO
Calculated Properties
JChem
Acid pKa
15.527955
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.75622773
LogD (pH = 7.4)
-0.753564
Log P
-0.7535299
Molar Refractivity
59.9245
Polarizability
23.227352
Polar Surface Area
95.99
Rotatable Bonds
2
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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