Molecule

ID:130299

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
InChIKey
SQVIAVUSQAWMKL-UHFFFAOYSA-N
Canonic Smiles
CCNCC(c1cccc(c1)O)O
Isomeric Smiles
OC(CNCC)c1cc(O)ccc1
Calculated Properties
JChem
Acid pKa
9.104648
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.20785
LogD (pH = 7.4)
-1.0651305
Log P
0.232892
Molar Refractivity
51.998
Polarizability
20.436346
Polar Surface Area
52.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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