Molecule

ID:18615

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H2,1-2H3,(H,10,11)
InChIKey
KSKLKJYVYVPIFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1504636
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61784494
LogD (pH = 7.4)
-2.3176174
Log P
0.7510397
Molar Refractivity
43.1498
Polarizability
15.9661045
Polar Surface Area
63.33
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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