Molecule

ID:16705

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2,(H,13,14)
InChIKey
HRVWGEKZONYEMK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)N1CCCC1
Isomeric Smiles
c1(N2CCCC2)cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.9681487
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2880936
LogD (pH = 7.4)
-0.4470467
Log P
1.6712995
Molar Refractivity
55.2838
Polarizability
20.430376
Polar Surface Area
40.54
Rotatable Bonds
2
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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