Molecule

ID:114760

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂OS
Molecular Mass
228.69856
Exact Mass
228.0124116
Charge
0
InChI
InChI=1S/C9H9ClN2OS/c1-2-5-3-6-8(13)11-7(4-10)12-9(6)14-5/h3H,2,4H2,1H3,(H,11,12,13)
InChIKey
HQBIRTSAZOYXAK-UHFFFAOYSA-N
Canonic Smiles
CCc1sc2c(c1)c(=O)[nH]c(n2)CCl
Isomeric Smiles
c12c(c(=O)[nH]c(n1)CCl)cc(s2)CC
Calculated Properties
JChem
Acid pKa
9.311649
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3475125
LogD (pH = 7.4)
2.343002
Log P
2.3476517
Molar Refractivity
57.9891
Polarizability
21.039848
Polar Surface Area
41.46
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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