Molecule

ID:260645

General Information
Structure
Molecular Formula
C₁₄H₁₅ClN₂OS
Molecular Mass
294.7997
Exact Mass
294.05936179
Charge
0
InChI
InChI=1S/C14H15ClN2OS/c1-9-3-5-11(6-4-9)7-12-10(2)16-14(19-12)17-13(18)8-15/h3-6H,7-8H2,1-2H3,(H,16,17,18)
InChIKey
QSBRIZFWLRXFIY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nc(c(s1)Cc1ccc(cc1)C)C
Isomeric Smiles
c1(NC(=O)CCl)sc(c(n1)C)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.6714325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9603636
LogD (pH = 7.4)
3.960147
Log P
3.9603677
Molar Refractivity
79.6639
Polarizability
29.721
Polar Surface Area
41.99
Rotatable Bonds
4
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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