Molecule

ID:57080

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₂
Molecular Mass
255.31168
Exact Mass
255.12592879
Charge
0
InChI
InChI=1S/C16H17NO2/c18-16(19)15-11-7-3-1-2-4-9-13(11)17-14-10-6-5-8-12(14)15/h5-6,8,10H,1-4,7,9H2,(H,18,19)
InChIKey
IDHKDXPCZXZWOZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c2CCCCCCc2nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c1c(n2)CCCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7879825
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.086095
LogD (pH = 7.4)
0.6538725
Log P
3.6317449
Molar Refractivity
73.4959
Polarizability
29.449097
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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