Molecule

ID:62702

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c1-14-9-5-8-13(14,12(15)16)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)
InChIKey
VPXAYHOLPNXCMS-UHFFFAOYSA-N
Canonic Smiles
CN1CCCC1(Cc1ccccc1)C(=O)O
Isomeric Smiles
C1(N(CCC1)C)(C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
1.8378644
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35582584
LogD (pH = 7.4)
-0.35590518
Log P
-0.35577652
Molar Refractivity
62.6913
Polarizability
24.524237
Polar Surface Area
40.54
Rotatable Bonds
3
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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