Molecule

ID:105391

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂S₂
Molecular Mass
298.42422
Exact Mass
298.08096983
Charge
0
InChI
InChI=1S/C13H18N2O2S2/c14-11(12(16)17)9-19-13(18)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKey
XMEUXBMTQJJHED-NSHDSACASA-N
Canonic Smiles
N[C@H](C(=O)O)CSC(=S)NCCCc1ccccc1
Isomeric Smiles
N[C@@H](CSC(=S)NCCCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4307308
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.28856495
LogD (pH = 7.4)
0.006813022
Log P
0.291441
Molar Refractivity
83.2243
Polarizability
32.9181
Polar Surface Area
75.35
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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