Molecule
ID:17096
General Information
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-5-6(7(11)12)13-8-9-3-2-4-10(5)8/h2-4H2,1H3,(H,11,12)
InChIKey
HMXNJNSDKDLPHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2=NCCCn2c1C
Isomeric Smiles
n12c(=NCCC2)sc(c1C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.261621
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4303678
LogD (pH = 7.4)
-2.1738257
Log P
-1.4099373
Molar Refractivity
53.1074
Polarizability
19.298862
Polar Surface Area
52.9
Rotatable Bonds
1
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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