Molecule

ID:104376

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₆S
Molecular Mass
370.42068
Exact Mass
370.11985743
Charge
0
InChI
InChI=1S/C12H16N2S.C4H6O6/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2;5-1(3(7)8)2(6)4(9)10/h4-6,9H,3,7-8H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
GGXQONWGCAQGNA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(=O)O)O)O.CN1CCCN=C1/C=C/c1sccc1C
Isomeric Smiles
CN1CCCN=C1/C=C/c1c(C)ccs1.OC(C(O)C(=O)O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.062200725
LogD (pH = 7.4)
0.11304529
Log P
2.476971
Molar Refractivity
66.8548
Polarizability
24.59202
Polar Surface Area
15.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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