Molecule

ID:28039

General Information
Structure
Molecular Formula
C₁₃H₁₄ClN₃OS
Molecular Mass
295.78776
Exact Mass
295.05461076
Charge
0
InChI
InChI=1S/C13H14ClN3OS/c1-3-8-17-12(15-16-13(17)19)9(2)18-11-7-5-4-6-10(11)14/h3-7,9H,1,8H2,2H3,(H,16,19)
InChIKey
KFMDXJPUPSOPCM-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1ccccc1Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(Cl)cccc1)C)CC=C
Calculated Properties
JChem
Acid pKa
7.3640885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4337912
LogD (pH = 7.4)
3.1374562
Log P
3.4394844
Molar Refractivity
80.473
Polarizability
30.460978
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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