Molecule

ID:88472

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₃S
Molecular Mass
216.25748
Exact Mass
216.05686325
Charge
0
InChI
InChI=1S/C8H12N2O3S/c9-7-1-3-8(4-2-7)14(12,13)10-5-6-11/h1-4,10-11H,5-6,9H2
InChIKey
NLESYSQTERIDQP-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)N)NCCO
Calculated Properties
JChem
Acid pKa
10.930646
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7163547
LogD (pH = 7.4)
-0.7161922
Log P
-0.7160753
Molar Refractivity
54.1053
Polarizability
21.105957
Polar Surface Area
92.42
Rotatable Bonds
3
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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