Molecule

ID:27882

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅Cl₂N₃OS
Molecular Mass
344.2594
Exact Mass
343.03128848
Charge
0
InChI
InChI=1S/C14H15Cl2N3OS/c1-2-7-19-13(17-18-14(19)21)4-3-8-20-12-6-5-10(15)9-11(12)16/h2,5-6,9H,1,3-4,7-8H2,(H,18,21)
InChIKey
UFRGIAGRUSGHED-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(CCCOc2ccc(cc2Cl)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)CC=C
Calculated Properties
JChem
Acid pKa
7.311526
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9936771
LogD (pH = 7.4)
3.6724308
Log P
4.0004387
Molar Refractivity
90.2383
Polarizability
34.122646
Polar Surface Area
39.94
Rotatable Bonds
7
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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