Molecule

ID:16624

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c13-10-5-2-6-12(10)9-4-1-3-8(7-9)11(14)15/h1,3-4,7H,2,5-6H2,(H,14,15)
InChIKey
QESXXFDZRITHKE-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1c1cccc(c1)C(=O)O
Isomeric Smiles
c1(N2C(=O)CCC2)cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9145956
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.63202196
LogD (pH = 7.4)
-2.2463813
Log P
0.95960814
Molar Refractivity
54.1884
Polarizability
20.518995
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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