Molecule

ID:37731

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₂
Molecular Mass
287.35684
Exact Mass
287.16337693
Charge
0
InChI
InChI=1S/C16H21N3O2/c1-4-14-17-15(9-10-16(20)21)19(18-14)13-7-5-12(6-8-13)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKey
ZYQUELZWZTXGAD-UHFFFAOYSA-N
Canonic Smiles
CCc1nn(c(n1)CCC(=O)O)c1ccc(cc1)C(C)C
Isomeric Smiles
n1(c(nc(n1)CC)CCC(=O)O)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
4.106483
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.309896
LogD (pH = 7.4)
0.6019422
Log P
3.7194357
Molar Refractivity
82.3699
Polarizability
31.60173
Polar Surface Area
68.01
Rotatable Bonds
6
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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