Molecule

ID:35978

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-13(2)6-7-15(12(18)14-13)10-5-3-4-9(8-10)11(16)17/h3-8H,1-2H3,(H,14,18)(H,16,17)
InChIKey
DSVNQWXBKZMYFI-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cccc(c1)C(=O)O
Isomeric Smiles
C1(=NC(C=CN1c1cc(C(=O)O)ccc1)(C)C)S
Calculated Properties
JChem
Acid pKa
4.0709624
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.136669
LogD (pH = 7.4)
-0.03896206
Log P
2.3664124
Molar Refractivity
74.5702
Polarizability
27.678104
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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