Molecule

ID:46754

General Information
Structure
Molecular Formula
C₁₃H₁₈Cl₃NO
Molecular Mass
310.64712
Exact Mass
309.04539724
Charge
0
InChI
InChI=1S/C13H17Cl2NO.ClH/c1-8-5-11(13(15)9(2)12(8)14)17-7-10-3-4-16-6-10;/h5,10,16H,3-4,6-7H2,1-2H3;1H
InChIKey
FXSIYUGNPWTADC-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCC2CCNC2)c(c(c1Cl)C)Cl.Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OCC1CNCC1)Cl)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5122806
LogD (pH = 7.4)
0.6708906
Log P
3.7518537
Molar Refractivity
72.4878
Polarizability
28.294424
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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