Molecule

ID:51639

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-16-10-8(11(14)15)4-5-9(12-10)13-6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
XWNCVUABFXDCBB-UHFFFAOYSA-N
Canonic Smiles
COc1nc(ccc1C(=O)O)N1CCCC1
Isomeric Smiles
c1(c(nc(cc1)N1CCCC1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5717106
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.941415
LogD (pH = 7.4)
-0.8259999
Log P
1.7973408
Molar Refractivity
60.2171
Polarizability
22.109045
Polar Surface Area
62.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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