Molecule

ID:121201

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c14-9-4-3-8(11-12-9)13-5-1-2-7(6-13)10(15)16/h3-4,7H,1-2,5-6H2,(H,12,14)(H,15,16)
InChIKey
OSJLCVAEWWCPHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc(=O)[nH]n1
Isomeric Smiles
n1c(N2CC(C(=O)O)CCC2)ccc(=O)[nH]1
Calculated Properties
JChem
Acid pKa
4.2066374
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6880767
LogD (pH = 7.4)
-3.4051445
Log P
-0.37552884
Molar Refractivity
57.1278
Polarizability
21.145782
Polar Surface Area
82.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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