Molecule

ID:115984

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c14-10(15)7-5-13(6-7)11-12-8-3-1-2-4-9(8)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
PJWDFJKGYQREOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1nc2c(s1)cccc2
Isomeric Smiles
c1(N2CC(C2)C(=O)O)nc2c(s1)cccc2
Calculated Properties
JChem
Acid pKa
4.6033955
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4391898
LogD (pH = 7.4)
-0.3345649
Log P
2.4015539
Molar Refractivity
59.9025
Polarizability
23.910563
Polar Surface Area
53.43
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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