Molecule

ID:24845

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₂S
Molecular Mass
326.41272
Exact Mass
326.10889883
Charge
0
InChI
InChI=1S/C18H18N2O2S/c21-18(22)12-8-9-15-14(11-12)19-17(16-7-4-10-23-16)20(15)13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,21,22)
InChIKey
RGWUXXSYHHASOS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nc(n2C1CCCCC1)c1cccs1
Isomeric Smiles
c1(nc2c(n1C1CCCCC1)ccc(C(=O)O)c2)c1sccc1
Calculated Properties
JChem
Acid pKa
3.9623861
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0346963
LogD (pH = 7.4)
1.4789339
Log P
4.2823086
Molar Refractivity
100.1271
Polarizability
36.146706
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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