Molecule
ID:101445
General Information
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c11-7(12)6-5-9-8(14-6)10-1-3-13-4-2-10/h5H,1-4H2,(H,11,12)
InChIKey
NILKOMDINYFEEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(s1)N1CCOCC1
Isomeric Smiles
c1(sc(cn1)C(=O)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
4.042191
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.47502828
LogD (pH = 7.4)
-2.13964
Log P
0.9958543
Molar Refractivity
51.2831
Polarizability
19.104046
Polar Surface Area
62.66
Rotatable Bonds
2
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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