Molecule

ID:6133

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2
InChIKey
GELOPWXSYZDPJT-UHFFFAOYSA-N
Canonic Smiles
OCN(CCCc1ccccc1)O
Isomeric Smiles
c1cc(ccc1)CCCN(O)CO
Calculated Properties
JChem
Acid pKa
13.447308
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3029736
LogD (pH = 7.4)
1.3029753
Log P
1.3029757
Molar Refractivity
51.5284
Polarizability
20.381039
Polar Surface Area
43.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.88
LOG S
-1.2
Solubility (Water)
1.15e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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