Molecule

ID:17464

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
InChIKey
KPCBFFYRSJPCJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)N1CCCC1
Isomeric Smiles
N1(c2ccc(C(=O)O)cc2)CCCC1
Calculated Properties
JChem
Acid pKa
4.769248
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2831268
LogD (pH = 7.4)
-0.4859511
Log P
1.981666
Molar Refractivity
55.2838
Polarizability
20.42966
Polar Surface Area
40.54
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
No Data Available
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Molecule Details
References
Bioactivity
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