Molecule

ID:81901

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂S
Molecular Mass
210.68328
Exact Mass
210.00184691
Charge
0
InChI
InChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
InChIKey
QJWMVYCYPCPSKK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1cc[nH]c1=S
Isomeric Smiles
n1(c2ccc(cc2)Cl)c(=S)[nH]cc1
Calculated Properties
JChem
Acid pKa
9.868398
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.0076563
LogD (pH = 7.4)
3.00631
Log P
3.0076735
Molar Refractivity
57.8146
Polarizability
22.444025
Polar Surface Area
15.27
Rotatable Bonds
1
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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