Molecule

ID:122614

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-2-5-10-12(16)13-9-7-4-3-6-8(9)11(15)14-10/h3-4,6-7,10H,2,5H2,1H3,(H,13,16)(H,14,15)
InChIKey
YRZYWXFHHSFFPA-UHFFFAOYSA-N
Canonic Smiles
CCCC1NC(=O)c2c(NC1=O)cccc2
Isomeric Smiles
C1(=O)NC(C(=O)Nc2c1cccc2)CCC
Calculated Properties
JChem
Acid pKa
12.032586
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1724567
LogD (pH = 7.4)
2.1724472
Log P
2.172457
Molar Refractivity
61.9559
Polarizability
22.846851
Polar Surface Area
58.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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