Molecule

ID:2510

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₅
Molecular Mass
267.23802
Exact Mass
267.08552053
Charge
0
InChI
InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1
InChIKey
WKDMPDYUJKSXBW-RAWIJENESA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1nc[nH]c2=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)c1c[nH]c2c(=O)[nH]cnc12
Calculated Properties
JChem
Acid pKa
7.9484105
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.7596712
LogD (pH = 7.4)
-2.8122792
Log P
-2.75886
Molar Refractivity
59.8304
Polarizability
25.069244
Polar Surface Area
128.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.46
LOG S
-1.12
Solubility (Water)
2.05e+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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