Molecule

ID:73473

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₃O₃S
Molecular Mass
332.39742
Exact Mass
332.10688745
Charge
0
InChI
InChI=1S/C9H11N3.C7H8O3S/c10-8-3-1-2-7(6-8)9-11-4-5-12-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6H,4-5,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)
InChIKey
LQWDYNZEXCENCU-UHFFFAOYSA-N
Canonic Smiles
[NH2+]c1cccc(c1)C1=NCCN1.Cc1ccc(cc1)S(=O)(=O)[O-]
Isomeric Smiles
N1=C(c2cccc(c2)[NH2+])NCC1.S(=O)(=O)(c1ccc(cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0156431
LogD (pH = 7.4)
-1.7049938
Log P
0.39454886
Molar Refractivity
59.9491
Polarizability
18.407627
Polar Surface Area
52.03
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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