Molecule

ID:5504

General Information
Structure
Molecular Formula
C₁₈H₂₂ClNO₂
Molecular Mass
319.82578
Exact Mass
319.13390663
Charge
0
InChI
InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
InChIKey
OQCFORGSZJSAEL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C
Isomeric Smiles
C1(CCCCC1)Oc1c(c(=O)[nH]c2c1cc(cc2)Cl)C(C)C
Calculated Properties
JChem
Acid pKa
12.77963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.486876
LogD (pH = 7.4)
4.4868746
Log P
4.4868765
Molar Refractivity
91.2484
Polarizability
34.541584
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.01
LOG S
-4.66
Solubility (Water)
6.93e-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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