Molecule

ID:102564

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₉N₃O₄
Molecular Mass
245.27556
Exact Mass
245.1375561
Charge
0
InChI
InChI=1S/C10H19N3O4/c1-6(2)3-7(13-8(14)4-11)10(17)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,17)(H,13,14)(H,15,16)
InChIKey
CCBIBMKQNXHNIN-UHFFFAOYSA-N
Canonic Smiles
NC/C(=N/C(/C(=N/CC(=O)O)/O)CC(C)C)/O
Isomeric Smiles
CC(C)CC(/N=C(\O)/CN)/C(=N/CC(=O)O)/O
Calculated Properties
JChem
Acid pKa
4.056189
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.6356685
LogD (pH = 7.4)
-5.59304
Log P
-2.3641562
Molar Refractivity
60.8213
Polarizability
23.644014
Polar Surface Area
128.5
Rotatable Bonds
7
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
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References
Bioactivity
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