Molecule

ID:36181

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₃
Molecular Mass
243.25792
Exact Mass
243.08954328
Charge
0
InChI
InChI=1S/C14H13NO3/c16-14(17)10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)18-13/h3-4,7-8H,1-2,5-6H2,(H,16,17)
InChIKey
QNSDGAQSQARHSL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=C(CCCC1)c1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)C1=C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.4006796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.89342743
LogD (pH = 7.4)
-0.4222037
Log P
2.9806073
Molar Refractivity
65.2411
Polarizability
26.328543
Polar Surface Area
63.33
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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