Molecule

ID:56587

General Information
Structure
Molecular Formula
C₂₀H₁₇Cl₂NO
Molecular Mass
358.26108
Exact Mass
357.06871953
Charge
0
InChI
InChI=1S/C20H17Cl2NO/c1-3-12(2)13-7-9-14(10-8-13)18-11-16(20(22)24)15-5-4-6-17(21)19(15)23-18/h4-12H,3H2,1-2H3
InChIKey
ITWIHPFZOQCATQ-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)C(CC)C)C(=O)Cl)cccc2Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.6485105
LogD (pH = 7.4)
6.6485114
Log P
6.6485114
Molar Refractivity
99.4548
Polarizability
40.846413
Polar Surface Area
29.96
Rotatable Bonds
4
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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