Molecule

ID:45475

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂
Molecular Mass
206.24106
Exact Mass
206.1055277
Charge
0
InChI
InChI=1S/C11H14N2O2/c1-15-10-6-8(12)4-5-9(10)13-11(14)7-2-3-7/h4-7H,2-3,12H2,1H3,(H,13,14)
InChIKey
NSPPXYHPAKISBY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)C1CC1
Isomeric Smiles
C(=O)(Nc1c(cc(N)cc1)OC)C1CC1
Calculated Properties
JChem
Acid pKa
13.2543125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9977198
LogD (pH = 7.4)
1.004073
Log P
1.0041552
Molar Refractivity
59.4838
Polarizability
21.827522
Polar Surface Area
64.35
Rotatable Bonds
3
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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