Molecule

ID:22939

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈Cl₂N₂O₂
Molecular Mass
353.24302
Exact Mass
352.07453319
Charge
0
InChI
InChI=1S/C17H18Cl2N2O2/c1-11-14(20)4-2-5-15(11)21-17(22)6-3-9-23-16-8-7-12(18)10-13(16)19/h2,4-5,7-8,10H,3,6,9,20H2,1H3,(H,21,22)
InChIKey
HWDSKZITBHQMSL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C)N)CCCOc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(c(NC(=O)CCCOc2c(cc(cc2)Cl)Cl)cccc1N)C
Calculated Properties
JChem
Acid pKa
14.291722
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1372685
LogD (pH = 7.4)
4.146006
Log P
4.1461186
Molar Refractivity
95.6887
Polarizability
35.842564
Polar Surface Area
64.35
Rotatable Bonds
6
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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