Molecule

ID:11331

General Information
Structure
Molecular Formula
C₈H₁₀N₂O₃S
Molecular Mass
214.2416
Exact Mass
214.04121319
Charge
0
InChI
InChI=1S/C8H10N2O3S/c1-2-3-10-7(13)5(4-6(11)12)9-8(10)14/h2,5H,1,3-4H2,(H,9,14)(H,11,12)
InChIKey
PSDKYSUVIHFRFC-UHFFFAOYSA-N
Canonic Smiles
C=CCN1C(=S)NC(C1=O)CC(=O)O
Isomeric Smiles
N1(C(=S)NC(C1=O)CC(=O)O)CC=C
Calculated Properties
JChem
Acid pKa
4.4349284
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7778666
LogD (pH = 7.4)
-2.5393767
Log P
0.32152733
Molar Refractivity
53.6257
Polarizability
20.84854
Polar Surface Area
69.64
Rotatable Bonds
4
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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