Molecule

ID:36300

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₄
Molecular Mass
281.30766
Exact Mass
281.1375561
Charge
0
InChI
InChI=1S/C13H19N3O4/c1-15(2)14-12(17)8-16(9-13(18)19)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,14,17)(H,18,19)
InChIKey
QEFMXUYVHJIRFZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)NN(C)C)CC(=O)O
Isomeric Smiles
C(=O)(CN(CC(=O)O)c1ccc(cc1)OC)NN(C)C
Calculated Properties
JChem
Acid pKa
4.1447926
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4331483
LogD (pH = 7.4)
-3.1309538
Log P
-0.05806313
Molar Refractivity
74.0346
Polarizability
28.24146
Polar Surface Area
82.11
Rotatable Bonds
7
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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