Molecule

ID:118680

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c17-14(18)11-9-15-12-4-2-1-3-10(12)13(11)16-5-7-19-8-6-16/h1-4,9H,5-8H2,(H,17,18)
InChIKey
IPNKBIOZOMAWMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1N1CCOCC1)cccc2
Isomeric Smiles
c1(c(c2c(nc1)cccc2)N1CCOCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8104901
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.109702766
LogD (pH = 7.4)
0.011925575
Log P
0.111949936
Molar Refractivity
70.7386
Polarizability
27.731493
Polar Surface Area
62.66
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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