Molecule

ID:104619

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O₇
Molecular Mass
279.24718
Exact Mass
279.1066499
Charge
0
InChI
InChI=1S/C9H17N3O7/c10-4(1-13)7(16)11-5(2-14)8(17)12-6(3-15)9(18)19/h4-6,13-15H,1-3,10H2,(H,11,16)(H,12,17)(H,18,19)
InChIKey
XQJCEKXQUJQNNK-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)O)CO)NC(=O)C(CO)N
Isomeric Smiles
NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1851501
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-7.057038
LogD (pH = 7.4)
-7.268575
Log P
-7.0582776
Molar Refractivity
59.7232
Polarizability
24.015581
Polar Surface Area
182.21
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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