Molecule

ID:88520

General Information
Structure
MolImage
Molecular Formula
C₁₈H₉NO₂S
Molecular Mass
303.33456
Exact Mass
303.03539953
Charge
0
InChI
InChI=1S/C18H9NO2S/c20-17-11-6-5-10-9-3-1-2-4-13(9)22-14-8-7-12(18(21)19-17)15(11)16(10)14/h1-8H,(H,19,20,21)
InChIKey
OCOXAILSDCIMAH-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)sc2c1cccc2
Isomeric Smiles
s1c2ccccc2c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.951076
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5456135
LogD (pH = 7.4)
3.5444236
Log P
3.5456288
Molar Refractivity
87.5273
Polarizability
34.94652
Polar Surface Area
46.17
Rotatable Bonds
0
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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