Molecule

ID:10978

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₂
Molecular Mass
243.30098
Exact Mass
243.12592879
Charge
0
InChI
InChI=1S/C15H17NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1,3,5,7H,2,4,6,8-10H2,(H,17,18)
InChIKey
HOLWINOWZVORSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c2ccccc2c2c1CCCC2
Isomeric Smiles
c12c3c(n(c1cccc2)CCC(=O)O)CCCC3
Calculated Properties
JChem
Acid pKa
4.856344
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4950328
LogD (pH = 7.4)
0.7248334
Log P
3.227028
Molar Refractivity
70.3389
Polarizability
28.05177
Polar Surface Area
42.23
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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