Molecule

ID:40258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂S
Molecular Mass
202.2755
Exact Mass
202.05646933
Charge
0
InChI
InChI=1S/C11H10N2S/c1-8-2-4-9(5-3-8)10-6-7-12-11(14)13-10/h2-7H,1H3,(H,12,13,14)
InChIKey
ZRXJKQAUCSXMTF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1ccnc(n1)S
Isomeric Smiles
n1c(nccc1c1ccc(cc1)C)S
Calculated Properties
JChem
Acid pKa
9.7487545
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3681855
LogD (pH = 7.4)
3.3663573
Log P
3.3682258
Molar Refractivity
60.4835
Polarizability
24.387403
Polar Surface Area
25.78
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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