Molecule

ID:114504

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c17-13-9-8-12(11-5-2-1-3-6-11)15-16(13)10-4-7-14(18)19/h1-3,5-6,8-9H,4,7,10H2,(H,18,19)
InChIKey
USMHCCDTCVHAJW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(ccc1=O)c1ccccc1
Isomeric Smiles
n1n(c(=O)ccc1c1ccccc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0871897
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.16124019
LogD (pH = 7.4)
-1.5197328
Log P
1.5872159
Molar Refractivity
71.1391
Polarizability
26.543955
Polar Surface Area
69.97
Rotatable Bonds
5
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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