Molecule

ID:28000

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃OS
Molecular Mass
295.78776
Exact Mass
295.05461076
Charge
0
InChI
InChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,16,19)
InChIKey
SLULHIPFPXTDPW-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc(c(c2)C)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(c(cc1)Cl)C)S)CC=C
Calculated Properties
JChem
Acid pKa
7.3868704
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.378734
LogD (pH = 7.4)
3.0929568
Log P
3.3841417
Molar Refractivity
81.0203
Polarizability
30.359274
Polar Surface Area
39.94
Rotatable Bonds
5
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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