Molecule

ID:43085

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₃
Molecular Mass
284.30984
Exact Mass
284.11609238
Charge
0
InChI
InChI=1S/C16H16N2O3/c17-18-16(19)12-4-2-11(3-5-12)13-6-7-14-15(10-13)21-9-1-8-20-14/h2-7,10H,1,8-9,17H2,(H,18,19)
InChIKey
PMKGRXVEIAIQCO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)c1ccc2c(c1)OCCCO2
Isomeric Smiles
C(=O)(c1ccc(c2cc3c(OCCCO3)cc2)cc1)NN
Calculated Properties
JChem
Acid pKa
14.362689
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.746836
LogD (pH = 7.4)
1.7477168
Log P
1.747728
Molar Refractivity
80.5795
Polarizability
31.677074
Polar Surface Area
73.58
Rotatable Bonds
2
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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