Molecule
ID:29308
General Information
Molecular Formula
C₁₃H₂₁NO
Molecular Mass
207.31194
Exact Mass
207.1623143
Charge
0
InChI
InChI=1S/C13H21NO/c1-3-5-10-14-12-6-8-13(9-7-12)15-11-4-2/h6-9,14H,3-5,10-11H2,1-2H3
InChIKey
XKTSXRFPQQEVMN-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1ccc(cc1)OCCC
Isomeric Smiles
c1(NCCCC)ccc(cc1)OCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8380396
LogD (pH = 7.4)
3.472659
Log P
3.4915822
Molar Refractivity
65.8612
Polarizability
25.054892
Polar Surface Area
21.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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