Molecule

ID:76041

General Information
Structure
Molecular Formula
C₁₀H₉ClN₂O₂S
Molecular Mass
256.70866
Exact Mass
256.00732622
Charge
0
InChI
InChI=1S/C10H9ClN2O2S/c1-13-10(5-6-12-13)8-3-2-4-9(7-8)16(11,14)15/h2-7H,1H3
InChIKey
XVYMMAKBNVXHKR-UHFFFAOYSA-N
Canonic Smiles
Cn1nccc1c1cccc(c1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)c1ccnn1C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9145228
LogD (pH = 7.4)
1.914634
Log P
1.9146354
Molar Refractivity
74.1693
Polarizability
25.864658
Polar Surface Area
51.96
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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