Molecule

ID:43862

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂OS
Molecular Mass
206.2642
Exact Mass
206.05138395
Charge
0
InChI
InChI=1S/C10H10N2OS/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
InChIKey
OCZQWRFOQPLYPD-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)CC
Calculated Properties
JChem
Acid pKa
5.399559
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5396006
LogD (pH = 7.4)
1.6397917
Log P
2.8673012
Molar Refractivity
61.4123
Polarizability
22.52418
Polar Surface Area
32.34
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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