Molecule

ID:48491

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c15-12(16)10-6-5-7-13-11(10)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2,(H,15,16)
InChIKey
BVAHKSJTGCVOAU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCCCCC1
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CCCCCC1
Calculated Properties
JChem
Acid pKa
2.4452803
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.74311966
LogD (pH = 7.4)
-0.08713624
Log P
0.7678505
Molar Refractivity
62.6424
Polarizability
23.228048
Polar Surface Area
53.43
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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