Molecule

ID:15055

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c15-12(16)11-3-7-14(8-4-11)9-10-1-5-13-6-2-10/h1-2,5-6,11H,3-4,7-9H2,(H,15,16)
InChIKey
FQQLUUHEXSHYTO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1ccncc1
Isomeric Smiles
N1(CCC(CC1)C(=O)O)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
3.8765311
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9661351
LogD (pH = 7.4)
-1.9723066
Log P
-1.9605801
Molar Refractivity
60.8257
Polarizability
23.62845
Polar Surface Area
53.43
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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