Molecule

ID:41229

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c1-2-4-15-13(3-1)14(11-17-15)12-5-7-16(8-6-12)18-9-10-19-16/h1-5,11,17H,6-10H2
InChIKey
BOSKLOMTRITQHA-UHFFFAOYSA-N
Canonic Smiles
C1COC2(O1)CCC(=CC2)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c[nH]c2c1cccc2)C1=CCC2(OCCO2)CC1
Calculated Properties
JChem
Acid pKa
16.26849
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0010734
LogD (pH = 7.4)
3.0010734
Log P
3.0010734
Molar Refractivity
75.0771
Polarizability
30.049833
Polar Surface Area
34.25
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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