Molecule
ID:31529
General Information
Molecular Formula
C₁₄H₁₆N₂O₃
Molecular Mass
260.28844
Exact Mass
260.11609238
Charge
0
InChI
InChI=1S/C14H16N2O3/c1-4-11-9(3)15-16(13(11)17)12-7-10(14(18)19)6-5-8(12)2/h5-7,17H,4H2,1-3H3,(H,18,19)
InChIKey
NRUQBVIWOQJLNB-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1O)c1cc(ccc1C)C(=O)O
Isomeric Smiles
n1(c(c(c(n1)C)CC)O)c1cc(C(=O)O)ccc1C
Calculated Properties
JChem
Acid pKa
4.15074
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7242063
LogD (pH = 7.4)
-0.109836236
Log P
2.9245844
Molar Refractivity
72.185
Polarizability
27.472843
Polar Surface Area
75.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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