Molecule

ID:29619

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇NO
Molecular Mass
249.39168
Exact Mass
249.20926449
Charge
0
InChI
InChI=1S/C16H27NO/c1-6-14(5)17-9-10-18-16-11-13(4)7-8-15(16)12(2)3/h7-8,11-12,14,17H,6,9-10H2,1-5H3
InChIKey
DGKPURJLTQZGON-UHFFFAOYSA-N
Canonic Smiles
CCC(NCCOc1cc(C)ccc1C(C)C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCCNC(CC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2973027
LogD (pH = 7.4)
2.1332479
Log P
4.505507
Molar Refractivity
78.169
Polarizability
30.834846
Polar Surface Area
21.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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