Molecule

ID:6258

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
InChIKey
MIGJEXKBUJPKJF-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1n(C(=O)C)c1c2cccc1
Isomeric Smiles
C1CCc2c(n(C(=O)C)c3c2cccc3)C1=O
Calculated Properties
JChem
Acid pKa
15.906108
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6196969
LogD (pH = 7.4)
1.6196969
Log P
1.6196969
Molar Refractivity
64.561
Polarizability
25.975842
Polar Surface Area
39.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.7
LOG S
-3.08
Solubility (Water)
1.88e-01 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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