Molecule

ID:102560

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇NO₅S
Molecular Mass
393.49708
Exact Mass
393.16099397
Charge
0
InChI
InChI=1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKey
QTQGHKVYLQBJLO-YDALLXLXSA-N
Canonic Smiles
N[C@H](C(=O)OCc1ccccc1)CC(C)C.Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
CC(C)C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6802403
LogD (pH = 7.4)
2.2500298
Log P
2.545766
Molar Refractivity
63.5526
Polarizability
25.508543
Polar Surface Area
52.32
Rotatable Bonds
7
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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