Molecule

ID:27884

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈ClN₃OS
Molecular Mass
311.83022
Exact Mass
311.08591089
Charge
0
InChI
InChI=1S/C14H18ClN3OS/c1-3-18-13(16-17-14(18)20)5-4-8-19-12-7-6-11(15)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3,(H,17,20)
InChIKey
YTXXOMBBXTUUMS-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CCCOc2ccc(cc2C)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1CCCOc1c(cc(cc1)Cl)C)S)CC
Calculated Properties
JChem
Acid pKa
7.6294374
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5318925
LogD (pH = 7.4)
3.3435733
Log P
3.5353737
Molar Refractivity
86.0606
Polarizability
32.28908
Polar Surface Area
39.94
Rotatable Bonds
6
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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