Molecule

ID:3492

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₂
Molecular Mass
253.2958
Exact Mass
253.11027873
Charge
0
InChI
InChI=1S/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)
InChIKey
HQAKVYGASUTQHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1c2ccccc2c2c1cccc2
Isomeric Smiles
OC(=O)CCCn1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
4.9355903
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.649574
LogD (pH = 7.4)
0.8881862
Log P
3.318219
Molar Refractivity
73.9079
Polarizability
30.990263
Polar Surface Area
42.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.54
LOG S
-3.91
Solubility (Water)
3.15e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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