Molecule

ID:4345

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₃S
Molecular Mass
335.461
Exact Mass
335.15551467
Charge
0
InChI
InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3
InChIKey
QCWGBMWYLYKEIU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2
Isomeric Smiles
c1nc2c(C(=O)C(=C(C2=O)CCCCCCCCCCC)O)s1
Calculated Properties
JChem
Acid pKa
6.879558
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.97623
LogD (pH = 7.4)
4.359456
Log P
4.99398
Molar Refractivity
93.1382
Polarizability
35.529884
Polar Surface Area
67.26
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.51
LOG S
-5.26
Solubility (Water)
1.86e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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