Molecule

ID:41469

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c17-13-11-3-1-2-4-12(11)15-16(13)10-7-5-9(6-8-10)14(18)19/h5-8,15H,1-4H2,(H,18,19)
InChIKey
NKGWVBMCXMDXSY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1[nH]c2c(c1=O)CCCC2
Isomeric Smiles
n1(c(=O)c2c([nH]1)CCCC2)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.0902033
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4089923
LogD (pH = 7.4)
-1.2725036
Log P
1.8333763
Molar Refractivity
81.0711
Polarizability
26.20253
Polar Surface Area
69.64
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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