Molecule

ID:12725

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₂
Molecular Mass
205.253
Exact Mass
205.11027873
Charge
0
InChI
InChI=1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)
InChIKey
DGJNUESQBVPXAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)N1CCCCC1
Isomeric Smiles
N1(c2ccc(C(=O)O)cc2)CCCCC1
Calculated Properties
JChem
Acid pKa
4.8526692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7136782
LogD (pH = 7.4)
-0.041132916
Log P
2.3105278
Molar Refractivity
59.8848
Polarizability
22.268642
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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