Molecule

ID:52040

General Information
Structure
Molecular Formula
C₁₄H₁₄N₂O₂
Molecular Mass
242.27316
Exact Mass
242.1055277
Charge
0
InChI
InChI=1S/C14H14N2O2/c15-16-14(17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10,15H2,(H,16,17)
InChIKey
JKJQCSNZIBXALH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cccc(c1)OCc1ccccc1
Isomeric Smiles
C(=O)(c1cc(ccc1)OCc1ccccc1)NN
Calculated Properties
JChem
Acid pKa
14.034923
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.093363
LogD (pH = 7.4)
2.0942016
Log P
2.0942123
Molar Refractivity
70.6963
Polarizability
26.690746
Polar Surface Area
64.35
Rotatable Bonds
4
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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