Molecule
ID:33672
General Information
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-9-6-14-15(7-9)8-11-5-10(13(16)17)3-4-12(11)18-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
DEHJXUCBZZGBSA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1ncc(c1)C)C(=O)O
Isomeric Smiles
n1(ncc(c1)C)Cc1cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
4.3306746
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.94133157
LogD (pH = 7.4)
-0.80279297
Log P
2.138912
Molar Refractivity
78.3346
Polarizability
25.121288
Polar Surface Area
64.35
Rotatable Bonds
4
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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