Molecule

ID:260

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁NO
Molecular Mass
301.46624
Exact Mass
301.24056462
Charge
0
InChI
InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
InChIKey
HWHLPVGTWGOCJO-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1
Isomeric Smiles
OC(C1CCCCC1)(CCN1CCCCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.84003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.90073836
LogD (pH = 7.4)
2.3163583
Log P
4.2326856
Molar Refractivity
93.2052
Polarizability
36.836517
Polar Surface Area
23.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.93
LOG S
-4.98
Solubility (Water)
3.14e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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