Molecule

ID:4626

General Information
Structure
Molecular Formula
C₂₂H₁₅Cl₂N₃O
Molecular Mass
408.28
Exact Mass
407.05921748
Charge
0
InChI
InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
InChIKey
TZCXQSNBTXDAJG-QFIPXVFZSA-N
Canonic Smiles
N#CC1=C(c2cc(Cl)cc(c2)Cl)C(=O)N2[C@@]1(CCC2)Cc1ccc(cc1)C#N
Isomeric Smiles
[C@]12(CCCN2C(=O)C(=C1C#N)c1cc(cc(c1)Cl)Cl)Cc1ccc(cc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.5921926
LogD (pH = 7.4)
4.592208
Log P
4.592208
Molar Refractivity
109.3241
Polarizability
41.49197
Polar Surface Area
67.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.3
LOG S
-4.76
Solubility (Water)
7.05e-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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