Molecule

ID:13979

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)
InChIKey
QRDUQWYMGXZIKM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNCc1ccccc1
Isomeric Smiles
c1(CNCCC(=O)O)ccccc1
Calculated Properties
JChem
Acid pKa
3.8614984
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2324282
LogD (pH = 7.4)
-1.2262392
Log P
-1.2252462
Molar Refractivity
50.09
Polarizability
19.725998
Polar Surface Area
49.33
Rotatable Bonds
5
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
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References
Bioactivity
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