Molecule

ID:18583

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-3-5-12-9(2)15-16(13(12)17)11-7-4-6-10(8-11)14(18)19/h3-4,6-8,17H,1,5H2,2H3,(H,18,19)
InChIKey
RGYRRPWFNQXGFO-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(C)nn(c1O)c1cccc(c1)C(=O)O
Isomeric Smiles
n1(c(c(c(n1)C)CC=C)O)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.946669
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1156704
LogD (pH = 7.4)
-1.3529545
Log P
2.5579324
Molar Refractivity
71.7889
Polarizability
27.3787
Polar Surface Area
75.35
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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