Molecule

ID:48458

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₂
Molecular Mass
208.25694
Exact Mass
208.12117776
Charge
0
InChI
InChI=1S/C11H16N2O2/c1-3-4-7-13(2)10-8-9(11(14)15)5-6-12-10/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
InChIKey
ICBHWWAWCPDMAL-UHFFFAOYSA-N
Canonic Smiles
CN(c1cc(ccn1)C(=O)O)CCCC
Isomeric Smiles
c1(cc(C(=O)O)ccn1)N(CCCC)C
Calculated Properties
JChem
Acid pKa
0.8906121
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.73919654
LogD (pH = 7.4)
0.36941126
Log P
0.74680495
Molar Refractivity
59.773
Polarizability
22.111923
Polar Surface Area
53.43
Rotatable Bonds
5
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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