Molecule

ID:4996

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO
Molecular Mass
219.32264
Exact Mass
219.1623143
Charge
0
InChI
InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
InChIKey
DOCCSEDGBYCYLS-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(c(c1)C1CCCCC1)O
Isomeric Smiles
c1(ccc(CCN)cc1C1CCCCC1)O
Calculated Properties
JChem
Acid pKa
10.76876
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.1879402
LogD (pH = 7.4)
0.87370527
Log P
2.9012852
Molar Refractivity
67.4589
Polarizability
26.326351
Polar Surface Area
46.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.34
LOG S
-3.69
Solubility (Water)
4.51e-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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