Molecule

ID:72032

General Information
Structure
Molecular Formula
C₁₁H₁₄Cl₂N₂S
Molecular Mass
277.21326
Exact Mass
276.02547482
Charge
0
InChI
InChI=1S/C11H12N2S.2ClH/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;;/h2-5,7H,6,12H2,1H3;2*1H
InChIKey
WRMQSCRDSDBBFJ-UHFFFAOYSA-N
Canonic Smiles
NCc1cnc(s1)c1ccc(cc1)C.Cl.Cl
Isomeric Smiles
c1(ncc(s1)CN)c1ccc(cc1)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.23119593
LogD (pH = 7.4)
1.3932222
Log P
2.4284382
Molar Refractivity
69.6667
Polarizability
23.520605
Polar Surface Area
38.91
Rotatable Bonds
2
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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