Molecule

ID:37477

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c14-8-9-7-13(6-5-12(15)16)11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,15,16)
InChIKey
JTZOWGOXFQNPPO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CCC(=O)O
Isomeric Smiles
c1ccc2c(c1)c(cn2CCC(=O)O)C=O
Calculated Properties
JChem
Acid pKa
4.3826647
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5755818
LogD (pH = 7.4)
-1.1781231
Log P
1.7231823
Molar Refractivity
59.4092
Polarizability
23.4624
Polar Surface Area
59.3
Rotatable Bonds
4
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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