Molecule

ID:17425

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₂
Molecular Mass
231.29028
Exact Mass
231.12592879
Charge
0
InChI
InChI=1S/C14H17NO2/c1-2-9-15-10-11(7-8-14(16)17)12-5-3-4-6-13(12)15/h3-6,10H,2,7-9H2,1H3,(H,16,17)
InChIKey
VONMJGMSMLSSRV-UHFFFAOYSA-N
Canonic Smiles
CCCn1cc(c2c1cccc2)CCC(=O)O
Isomeric Smiles
n1(cc(c2c1cccc2)CCC(=O)O)CCC
Calculated Properties
JChem
Acid pKa
4.931966
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5858395
LogD (pH = 7.4)
0.82397467
Log P
3.2573311
Molar Refractivity
67.2224
Polarizability
27.020987
Polar Surface Area
42.23
Rotatable Bonds
5
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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