Molecule

ID:134310

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₄O₈
Molecular Mass
320.25604
Exact Mass
320.09681349
Charge
0
InChI
InChI=1S/C10H12N4O6.2H2O/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;;/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);2*1H2/t3-,5-,6-,9-;;/m1../s1
InChIKey
ZCCPXSQIUORWCO-LGVAUZIVSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O.O.O
Isomeric Smiles
c1nc2c(n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)[nH]c(=O)[nH]c2=O.O.O
Calculated Properties
JChem
Acid pKa
9.026443
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.8064616
LogD (pH = 7.4)
-1.8163598
Log P
-1.8063322
Molar Refractivity
62.2085
Polarizability
23.752626
Polar Surface Area
145.94
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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