Molecule

ID:5656

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃S
Molecular Mass
279.78836
Exact Mass
279.05969614
Charge
0
InChI
InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
InChIKey
ZVZPCRKQNRRBOQ-UHFFFAOYSA-N
Canonic Smiles
C=CCC/N=C\1/NN=C(CS1)c1ccc(cc1)Cl
Isomeric Smiles
S1CC(=NN/C/1=N/CCC=C)c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
19.163458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6810994
LogD (pH = 7.4)
3.7000673
Log P
3.7003145
Molar Refractivity
89.1828
Polarizability
29.780338
Polar Surface Area
36.75
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.81
LOG S
-4.23
Solubility (Water)
1.63e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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