Molecule

ID:77097

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO
Molecular Mass
205.29606
Exact Mass
205.14666423
Charge
0
InChI
InChI=1S/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+/m0/s1
InChIKey
NJNCYFUGUYIMEQ-QWHCGFSZSA-N
Canonic Smiles
O[C@@H]1CCCC[C@@H]1NCc1ccccc1
Isomeric Smiles
N([C@H]1CCCC[C@H]1O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.603972
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.9238779
LogD (pH = 7.4)
0.13265422
Log P
2.2559617
Molar Refractivity
61.6817
Polarizability
24.65497
Polar Surface Area
32.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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