Molecule

ID:72806

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₅
Molecular Mass
258.23126
Exact Mass
258.09641957
Charge
0
InChI
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
InChIKey
RTRQQBHATOEIAF-UUOKFMHZSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1N)C(=O)N
Isomeric Smiles
O1[C@@H]([C@H]([C@H]([C@@H]1n1c(c(nc1)C(=O)N)N)O)O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-2.56
LogD (pH = 5.5)
-2.63
Log P
-2.56
Rotatable Bonds
3
H Donor
5
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
4.82
Polar Surface Area
156.85
Polarizability
24.03
Molar Refractivity
58.27
LOG S
-0.61
Data Source
Names and Identifiers
Registration numbers
Properties
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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