Molecule
ID:124224
General Information
Molecular Formula
C₁₄H₁₃N₃O₂S
Molecular Mass
287.33692
Exact Mass
287.07284767
Charge
0
InChI
InChI=1S/C14H13N3O2S/c1-8(2)11-7-10(13(18)19)16-17(11)14-15-9-5-3-4-6-12(9)20-14/h3-8H,1-2H3,(H,18,19)
InChIKey
SVGSOLSFCRDEHF-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(nn1c1nc2c(s1)cccc2)C(=O)O)C
Isomeric Smiles
n1(c2nc3c(s2)cccc3)nc(cc1C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.167321
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7014642
LogD (pH = 7.4)
0.5622025
Log P
3.926094
Molar Refractivity
75.9932
Polarizability
29.830599
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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