Molecule

ID:101321

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₂S
Molecular Mass
224.27948
Exact Mass
224.06194863
Charge
0
InChI
InChI=1S/C10H12N2O2S/c13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
InChIKey
DDAWRDLRTZFVHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)N1CCSCC1
Isomeric Smiles
c1(N2CCSCC2)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.8923327
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22120497
LogD (pH = 7.4)
-0.62000406
Log P
-0.21267727
Molar Refractivity
61.2595
Polarizability
22.625122
Polar Surface Area
53.43
Rotatable Bonds
2
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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