Molecule

ID:40460

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂S
Molecular Mass
222.2636
Exact Mass
222.04629857
Charge
0
InChI
InChI=1S/C10H10N2O2S/c13-9(14)7-1-3-8(4-2-7)12-6-5-11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKey
KGCOQHIOPCCJDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)N1CCN=C1S
Isomeric Smiles
C1(=NCCN1c1ccc(C(=O)O)cc1)S
Calculated Properties
JChem
Acid pKa
3.6880329
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.88034153
LogD (pH = 7.4)
-1.0388726
Log P
1.0175827
Molar Refractivity
60.6651
Polarizability
22.415586
Polar Surface Area
52.9
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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