Molecule

ID:89956

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c15-12(16)11-2-1-7-14(9-11)8-10-3-5-13-6-4-10/h3-6,11H,1-2,7-9H2,(H,15,16)
InChIKey
XYGYEAXXIYGCGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)Cc1ccncc1
Isomeric Smiles
N1(CCCC(C1)C(=O)O)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
3.0422723
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.807895
LogD (pH = 7.4)
-1.8124946
Log P
-1.8046465
Molar Refractivity
60.6717
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
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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