Molecule

ID:48470

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂
Molecular Mass
242.27316
Exact Mass
242.1055277
Charge
0
InChI
InChI=1S/C14H14N2O2/c1-16(10-11-5-3-2-4-6-11)13-9-12(14(17)18)7-8-15-13/h2-9H,10H2,1H3,(H,17,18)
InChIKey
VRSQKAXGYDIOFP-UHFFFAOYSA-N
Canonic Smiles
CN(c1nccc(c1)C(=O)O)Cc1ccccc1
Isomeric Smiles
c1(N(Cc2ccccc2)C)cc(C(=O)O)ccn1
Calculated Properties
JChem
Acid pKa
0.89222413
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1419601
LogD (pH = 7.4)
0.7449569
Log P
1.150429
Molar Refractivity
70.512
Polarizability
26.168213
Polar Surface Area
53.43
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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