Molecule

ID:14343

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c1-9-7-10(2)15-12(8-9)14(16(18)19)11-5-3-4-6-13(11)17-15/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKey
ZEKXNCDFZOQBOM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(C(=O)O)c1c(n2)CCCC1
Isomeric Smiles
c1(c2c(nc3c1CCCC3)c(cc(c2)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.854962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2518296
LogD (pH = 7.4)
0.80199426
Log P
3.7199512
Molar Refractivity
74.3763
Polarizability
29.289824
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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