Molecule

ID:124277

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₄
Molecular Mass
253.2545
Exact Mass
253.10625598
Charge
0
InChI
InChI=1S/C11H15N3O4/c15-9-7(6-14-4-2-1-3-5-14)8(10(16)17)12-11(18)13-9/h1-6H2,(H,16,17)(H2,12,13,15,18)
InChIKey
PRONCFJXFOAGHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1
Isomeric Smiles
c1(c([nH]c(=O)[nH]c1=O)C(=O)O)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
2.8892868
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.2852852
LogD (pH = 7.4)
-3.3026965
Log P
-3.2851968
Molar Refractivity
63.2752
Polarizability
23.885204
Polar Surface Area
98.74
Rotatable Bonds
3
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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