Molecule

ID:46306

General Information
Structure
Molecular Formula
C₁₃H₁₉Cl₂NO
Molecular Mass
276.20206
Exact Mass
275.08436959
Charge
0
InChI
InChI=1S/C13H18ClNO.ClH/c1-2-11-7-12(3-4-13(11)14)16-9-10-5-6-15-8-10;/h3-4,7,10,15H,2,5-6,8-9H2,1H3;1H
InChIKey
SNNRHAOKYKOPFM-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(OCC2CNCC2)ccc1Cl.Cl
Isomeric Smiles
c1(c(ccc(c1)OCC1CNCC1)Cl)CC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16061682
LogD (pH = 7.4)
-0.0020069135
Log P
3.0789564
Molar Refractivity
67.2428
Polarizability
26.469343
Polar Surface Area
21.26
Rotatable Bonds
4
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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