Molecule

ID:69412

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₅S
Molecular Mass
351.41734
Exact Mass
351.11404378
Charge
0
InChI
InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKey
NWOPHJSSBMABBD-QRPNPIFTSA-N
Canonic Smiles
O=C([C@@H](N)C)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
c1(ccc(cc1)C)S(=O)(=O)O.C(=O)([C@H](C)N)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5267084
LogD (pH = 7.4)
1.0203846
Log P
1.2916559
Molar Refractivity
49.879
Polarizability
19.978762
Polar Surface Area
52.32
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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