Molecule

ID:83699

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O₃S
Molecular Mass
331.38948
Exact Mass
331.09906242
Charge
0
InChI
InChI=1S/C9H9N3.C7H8O3S/c10-9-8-4-2-1-3-7(8)5-6-12(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,10H,11H2;2-5H,1H3,(H,8,9,10)
InChIKey
FVXQITVSRLUPLD-UHFFFAOYSA-N
Canonic Smiles
N[n+]1ccc2c(c1N)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)[O-].[n+]1(c(c2ccccc2cc1)N)N
Calculated Properties
JChem
Acid pKa
17.226885
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0763648
LogD (pH = 7.4)
-2.0763648
Log P
-2.0763648
Molar Refractivity
51.4585
Polarizability
19.504034
Polar Surface Area
55.92
Rotatable Bonds
1
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
Molecule Details
References
Bioactivity
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