Molecule

ID:11299

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-18-11-3-2-9-6-10(8-14-4-5-16)13(17)15-12(9)7-11/h2-3,6-7,14,16H,4-5,8H2,1H3,(H,15,17)
InChIKey
OIKLJDSNLVPHNT-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1cc2ccc(cc2[nH]c1=O)OC
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CNCCO
Calculated Properties
JChem
Acid pKa
13.197306
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.5817862
LogD (pH = 7.4)
-0.89481044
Log P
0.18984699
Molar Refractivity
70.5986
Polarizability
26.344173
Polar Surface Area
70.59
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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