Molecule

ID:5344

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅Cl₃N₂O
Molecular Mass
381.6835
Exact Mass
380.02499615
Charge
0
InChI
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
InChIKey
LEZWWPYKPKIXLL-GOSISDBHSA-N
Canonic Smiles
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1
Isomeric Smiles
c1(ccc(cc1)Cl)CO[C@H](Cn1ccnc1)c1c(Cl)cc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8221188
LogD (pH = 7.4)
5.286615
Log P
5.3523235
Molar Refractivity
98.2628
Polarizability
38.087494
Polar Surface Area
27.05
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.67
LOG S
-5.41
Solubility (Water)
1.48e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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