Molecule

ID:25641

General Information
Structure
Molecular Formula
C₁₈H₁₇NO₂S
Molecular Mass
311.39808
Exact Mass
311.09799979
Charge
0
InChI
InChI=1S/C18H17NO2S/c1-3-11-5-7-15-13(9-11)14(18(20)21)10-16(19-15)17-8-6-12(4-2)22-17/h5-10H,3-4H2,1-2H3,(H,20,21)
InChIKey
GEXMGOSMBLWCRX-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)O)CC
Isomeric Smiles
c1(c2c(nc(c3sc(cc3)CC)c1)ccc(c2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5713308
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7227685
LogD (pH = 7.4)
2.2938323
Log P
5.6471267
Molar Refractivity
88.1121
Polarizability
36.12381
Polar Surface Area
50.19
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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