Molecule

ID:5742

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂S
Molecular Mass
190.2648
Exact Mass
190.05646933
Charge
0
InChI
InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
InChIKey
FJIMLXBJUVLMMN-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(s1)Cc1ccccc1
Isomeric Smiles
c1ccccc1Cc1sc(nc1)N
Calculated Properties
JChem
Acid pKa
17.436272
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5160093
LogD (pH = 7.4)
2.7083285
Log P
2.711596
Molar Refractivity
55.1154
Polarizability
20.585394
Polar Surface Area
38.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.3
LOG S
-2.78
Solubility (Water)
3.16e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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