Molecule

ID:4115

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₄
Molecular Mass
266.25326
Exact Mass
266.10150495
Charge
0
InChI
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9+,11+/m0/s1
InChIKey
DBZQFUNLCALWDY-WGNDUZGJSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ccnc2N
Isomeric Smiles
Nc1nccc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.455604
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.0497813
LogD (pH = 7.4)
-1.9953895
Log P
-1.752588
Molar Refractivity
64.4218
Polarizability
26.000923
Polar Surface Area
126.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.86
LOG S
-1.33
Solubility (Water)
1.25e+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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