Molecule

ID:12872

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c1-8-5-6-12-10(7-8)13(14(16)17)9-3-2-4-11(9)15-12/h5-7H,2-4H2,1H3,(H,16,17)
InChIKey
HGRJPRALNIGYKS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(C(=O)O)c1c(n2)CCC1
Isomeric Smiles
c12c(nc3c(c1C(=O)O)CCC3)ccc(c2)C
Calculated Properties
JChem
Acid pKa
3.8423126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2778826
LogD (pH = 7.4)
-0.16180873
Log P
2.7605927
Molar Refractivity
64.7341
Polarizability
25.679083
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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