Molecule

ID:36714

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₁NO₂S
Molecular Mass
305.35044
Exact Mass
305.0510496
Charge
0
InChI
InChI=1S/C18H11NO2S/c20-18(21)13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)22-17/h1-10H,(H,20,21)
InChIKey
RKVDCYAMTNYGFQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1c(ccc2)c1nc2c(s1)cccc2
Isomeric Smiles
c1ccc2c(c1)nc(s2)c1cccc2c1c(ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5262935
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8075361
LogD (pH = 7.4)
1.4143224
Log P
4.635578
Molar Refractivity
95.9367
Polarizability
35.803223
Polar Surface Area
50.19
Rotatable Bonds
2
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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