Molecule

ID:86657

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂OS
Molecular Mass
264.73066
Exact Mass
264.0124116
Charge
0
InChI
InChI=1S/C12H9ClN2OS/c13-9-2-4-10(5-3-9)16-11-6-1-8(7-15-11)12(14)17/h1-7H,(H2,14,17)
InChIKey
CGDMQQUHBPAYBT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1ccc(cn1)C(=S)N
Isomeric Smiles
n1cc(ccc1Oc1ccc(cc1)Cl)C(=S)N
Calculated Properties
JChem
Acid pKa
11.507271
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1948586
LogD (pH = 7.4)
3.1949027
Log P
3.1948726
Molar Refractivity
72.3295
Polarizability
27.821371
Polar Surface Area
48.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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