Molecule

ID:72651

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₆
Molecular Mass
259.21602
Exact Mass
259.08043515
Charge
0
InChI
InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
InChIKey
HZQDCMWJEBCWBR-UUOKFMHZSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N
Isomeric Smiles
[C@H]1(O[C@@H]([C@H]([C@H]1O)O)CO)n1c(c(nc1)C(=O)N)O
Calculated Properties
JChem
Acid pKa
8.186375
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.0362294
LogD (pH = 7.4)
-2.0982585
Log P
-2.032959
Molar Refractivity
55.5497
Polarizability
21.993095
Polar Surface Area
151.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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