Molecule

ID:124252

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-8(2)15-11(16)7-9(13(17)18)12(15)10-5-3-4-6-14-10/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)
InChIKey
YKPGTPDRMJJFDN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1c1ccccn1)C(C)C
Isomeric Smiles
C1(C(N(C(=O)C1)C(C)C)c1ncccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4137714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9061435
LogD (pH = 7.4)
-2.5349631
Log P
-0.14059968
Molar Refractivity
64.0867
Polarizability
25.188374
Polar Surface Area
70.5
Rotatable Bonds
3
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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