Molecule

ID:6326

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀Cl₂N₂O₃
Molecular Mass
383.269
Exact Mass
382.08509787
Charge
0
InChI
InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
InChIKey
JJDHAOLOHQTGMG-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
Isomeric Smiles
Cc1cc(on1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.464931
LogD (pH = 7.4)
4.4657264
Log P
4.4657364
Molar Refractivity
98.6454
Polarizability
37.53364
Polar Surface Area
56.85
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.92
LOG S
-4.54
Solubility (Water)
1.12e-02 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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