Molecule

ID:90346

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅Cl₂N₃OS
Molecular Mass
344.2594
Exact Mass
343.03128848
Charge
0
InChI
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
InChIKey
MNHVNIJQQRJYDH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O
Isomeric Smiles
n1(c(=S)nc[nH]1)CC(C1(CC1)Cl)(Cc1ccccc1Cl)O
Calculated Properties
JChem
Acid pKa
9.624241
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.777336
LogD (pH = 7.4)
2.7750926
Log P
2.7774544
Molar Refractivity
98.4462
Polarizability
34.395638
Polar Surface Area
47.86
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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