Molecule

ID:25201

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)7-15-6-4-8-3-1-2-5-12-8/h1-3,5,9H,4,6-7,11H2,(H,13,14)
InChIKey
LZHOUAHZPZIFRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CSCCc1ccccn1)N
Isomeric Smiles
C(=O)(C(N)CSCCc1ncccc1)O
Calculated Properties
JChem
Acid pKa
1.9702995
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9557217
LogD (pH = 7.4)
-1.6956729
Log P
-1.6985359
Molar Refractivity
59.5567
Polarizability
23.670427
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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