Molecule

ID:28062

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃OS
Molecular Mass
297.80364
Exact Mass
297.07026083
Charge
0
InChI
InChI=1S/C13H16ClN3OS/c1-4-17-12(15-16-13(17)19)9(3)18-10-5-6-11(14)8(2)7-10/h5-7,9H,4H2,1-3H3,(H,16,19)
InChIKey
YXZVMCVOVBHZIZ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccc(c(c1)C)Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(c(cc1)Cl)C)C)CC
Calculated Properties
JChem
Acid pKa
7.4188905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.573438
LogD (pH = 7.4)
3.3020864
Log P
3.578464
Molar Refractivity
81.1001
Polarizability
30.526531
Polar Surface Area
39.94
Rotatable Bonds
4
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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