Molecule

ID:5500

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO₂
Molecular Mass
319.82578
Exact Mass
319.13390663
Charge
0
InChI
InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
InChIKey
BNZHKKGOSYAQSW-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(=O)[nH]c2c(c1OC1CCCCC1)cc(cc2)Cl
Isomeric Smiles
C1(CCCCC1)Oc1c(c(=O)[nH]c2c1cc(cc2)Cl)CCC
Calculated Properties
JChem
Acid pKa
12.802966
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.644426
LogD (pH = 7.4)
4.6444244
Log P
4.644426
Molar Refractivity
91.3008
Polarizability
34.541615
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.18
LOG S
-4.76
Solubility (Water)
5.59e-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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