Molecule

ID:110289

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₄S
Molecular Mass
335.41794
Exact Mass
335.11912916
Charge
0
InChI
InChI=1S/C15H15NO.C2H6O3S/c1-16(2)10-11-7-8-15-13(9-11)12-5-3-4-6-14(12)17-15;1-2-6(3,4)5/h3-9H,10H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKey
VZNHIROYPCDREO-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccc2c(c1)c1ccccc1o2)C.CCS(=O)(=O)O
Isomeric Smiles
CCS(=O)(=O)O.CN(C)Cc1ccc2oc3c(cccc3)c2c1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.029884528
LogD (pH = 7.4)
1.6244054
Log P
3.092644
Molar Refractivity
69.7695
Polarizability
29.463284
Polar Surface Area
16.38
Rotatable Bonds
3
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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