Molecule

ID:58698

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-3-8-1-4-12-5-2-8/h1-2,4-5,9H,3,6-7,11H2,(H,13,14)
InChIKey
OBAZTSDKFIRVPD-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)CSCCc1ccncc1
Isomeric Smiles
n1ccc(cc1)CCSCC(N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0239222
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0228343
LogD (pH = 7.4)
-1.7258682
Log P
-1.7309518
Molar Refractivity
60.1345
Polarizability
23.668537
Polar Surface Area
76.21
Rotatable Bonds
6
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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