Molecule

ID:52028

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-6(12)7-3-2-4-8(5-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)
InChIKey
NTHCFGIAOBBZFD-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cccc(c1)C(=O)C
Isomeric Smiles
N(C(=S)N)c1cc(ccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
9.423932
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.3248783
LogD (pH = 7.4)
1.3210416
Log P
1.3249278
Molar Refractivity
57.9914
Polarizability
21.607489
Polar Surface Area
55.12
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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