Molecule

ID:125534

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₅O₅+
Molecular Mass
298.27524
Exact Mass
298.11514364
Charge
1
InChI
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
InChIKey
OGHAROSJZRTIOK-KQYNXXCUSA-O
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cn(c2c1[nH]c(N)nc2=O)C
Isomeric Smiles
O=c1nc(N)[nH]c2c1n(c[n+]2[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO)C
Calculated Properties
JChem
Acid pKa
8.163627
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.2036786
LogD (pH = 7.4)
-6.268086
Log P
-6.202785
Molar Refractivity
69.3804
Polarizability
26.48306
Polar Surface Area
146.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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