Molecule

ID:72057

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-8-4-2-3-5-9(8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
DPVKAFMWSAOINX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccccc1C
Isomeric Smiles
c1(nc(on1)CCC(=O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
4.5443883
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6543117
LogD (pH = 7.4)
-0.12835094
Log P
2.6545398
Molar Refractivity
72.4604
Polarizability
23.538675
Polar Surface Area
76.22
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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