Molecule

ID:2234

General Information
Structure
Molecular Formula
C₁₀H₁₃N₅O₅
Molecular Mass
283.24072
Exact Mass
283.09166854
Charge
0
InChI
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5-/m1/s1
InChIKey
HCAJQHYUCKICQH-MROZADKFSA-N
Canonic Smiles
OC[C@@H]1O[C@H](C[C@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(nc(O)n2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
10.087813
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-1.4249545
LogD (pH = 7.4)
-1.4256867
Log P
-1.4248954
Molar Refractivity
64.5646
Polarizability
24.32116
Polar Surface Area
155.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.71
LOG S
-1.28
Solubility (Water)
1.48e+01 g/l
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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