Molecule

ID:64000

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C12H14N2.C2H2O4/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11;3-1(4)2(5)6/h1-5,12H,6-7,9-10H2;(H,3,4)(H,5,6)
InChIKey
NLBJMBNDZZMLDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.N#CC1CCN(C1)Cc1ccccc1
Isomeric Smiles
C(=O)(C(=O)O)O.C1(CCN(Cc2ccccc2)C1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.13593909
LogD (pH = 7.4)
1.5751523
Log P
1.7570409
Molar Refractivity
57.2069
Polarizability
22.03418
Polar Surface Area
27.03
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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