Molecule

ID:29078

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₃NO₂
Molecular Mass
386.70002
Exact Mass
385.04031186
Charge
0
InChI
InChI=1S/C18H18Cl3NO2/c19-15-8-17(21)18(9-16(15)20)22-10-12-3-5-13(6-4-12)24-11-14-2-1-7-23-14/h3-6,8-9,14,22H,1-2,7,10-11H2
InChIKey
VAEOOTWEPCPINH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1NCc1ccc(cc1)OCC1CCCO1)Cl
Isomeric Smiles
c1c(c(cc(c1Cl)Cl)Cl)NCc1ccc(OCC2OCCC2)cc1
Calculated Properties
JChem
Acid pKa
16.965534
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.2433767
LogD (pH = 7.4)
5.2435465
Log P
5.243549
Molar Refractivity
99.9967
Polarizability
38.417366
Polar Surface Area
30.49
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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