Molecule

ID:13619

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂OS
Molecular Mass
256.32288
Exact Mass
256.06703401
Charge
0
InChI
InChI=1S/C14H12N2OS/c1-8-6-9(15)7-10(13(8)17)14-16-11-4-2-3-5-12(11)18-14/h2-7,17H,15H2,1H3
InChIKey
KWMAQNCNWBCYAY-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(C)c(c(c1)c1nc2c(s1)cccc2)O
Isomeric Smiles
c1(c(cc(cc1C)N)c1sc2c(n1)cccc2)O
Calculated Properties
JChem
Acid pKa
9.54288
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.406587
LogD (pH = 7.4)
3.514187
Log P
3.5191722
Molar Refractivity
83.9528
Polarizability
29.434677
Polar Surface Area
59.14
Rotatable Bonds
1
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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