Molecule

ID:38269

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₆
Molecular Mass
271.22672
Exact Mass
271.08043515
Charge
0
InChI
InChI=1S/C9H11N3O3.CH2O3/c13-9(14)8-5-12(1-2-15-8)7-3-10-6-11-4-7;2-1(3)4/h3-4,6,8H,1-2,5H2,(H,13,14);(H2,2,3,4)
InChIKey
JRHSEOTZPRWTAC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1OCCN(C1)c1cncnc1.OC(=O)O
Isomeric Smiles
N1(CC(C(=O)O)OCC1)c1cncnc1.O=C(O)O
Calculated Properties
JChem
Acid pKa
3.2456446
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.6808953
LogD (pH = 7.4)
-3.8221169
Log P
-0.66797227
Molar Refractivity
52.0553
Polarizability
19.483202
Polar Surface Area
75.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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