Molecule

ID:46194

General Information
Structure
Molecular Formula
C₁₃H₁₉Cl₂NO
Molecular Mass
276.20206
Exact Mass
275.08436959
Charge
0
InChI
InChI=1S/C13H18ClNO.ClH/c1-9-5-10(2)13(12(14)6-9)16-8-11-3-4-15-7-11;/h5-6,11,15H,3-4,7-8H2,1-2H3;1H
InChIKey
FCHBZJQOTTXYFQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)Cl)OCC1CCNC1.Cl
Isomeric Smiles
c1(c(cc(cc1C)C)Cl)OCC1CNCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.09176409
LogD (pH = 7.4)
0.06684595
Log P
3.147809
Molar Refractivity
67.683
Polarizability
26.419863
Polar Surface Area
21.26
Rotatable Bonds
3
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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