Molecule

ID:28009

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₃OS
Molecular Mass
309.81434
Exact Mass
309.07026083
Charge
0
InChI
InChI=1S/C14H16ClN3OS/c1-4-7-18-13(16-17-14(18)20)10(3)19-12-8-9(2)5-6-11(12)15/h4-6,8,10H,1,7H2,2-3H3,(H,17,20)
InChIKey
HTTBKLCJHKKEFW-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1C(Oc1cc(C)ccc1Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(ccc(c1)C)Cl)C)CC=C
Calculated Properties
JChem
Acid pKa
7.448866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.948213
LogD (pH = 7.4)
3.6899273
Log P
3.952906
Molar Refractivity
85.5142
Polarizability
32.21942
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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