Molecule

ID:37705

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-7-6-8-4-2-3-5-9(8)12(7)10(13)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
JGESGOYJOOYVIT-UHFFFAOYSA-N
Canonic Smiles
CC1Cc2c(N1C(=O)C(=O)O)cccc2
Isomeric Smiles
N1(C(=O)C(=O)O)C(Cc2c1cccc2)C
Calculated Properties
JChem
Acid pKa
2.869014
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1207076
LogD (pH = 7.4)
-2.0002537
Log P
1.4910799
Molar Refractivity
53.5602
Polarizability
20.5438
Polar Surface Area
57.61
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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