Molecule

ID:11287

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-9-2-3-12-10(6-9)7-11(13(17)15-12)8-14-4-5-16/h2-3,6-7,14,16H,4-5,8H2,1H3,(H,15,17)
InChIKey
OSHJYYJHBGITDR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2cc(CNCCO)c(=O)[nH]c2cc1
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2)C)CNCCO
Calculated Properties
JChem
Acid pKa
13.864928
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.9018917
LogD (pH = 7.4)
-0.21164541
Log P
0.8609396
Molar Refractivity
69.1766
Polarizability
25.583036
Polar Surface Area
61.36
Rotatable Bonds
4
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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