Molecule

ID:3394

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₄
Molecular Mass
266.25326
Exact Mass
266.10150495
Charge
0
InChI
InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7-,9-,10-/m0/s1
InChIKey
IWKXDMQDITUYRK-YNAXYJCJSA-N
Canonic Smiles
OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1c[nH]c2c1ncnc2O
Isomeric Smiles
OC[C@@H]1N[C@H]([C@H](O)[C@H]1O)c1c[nH]c2c(O)ncnc12
Calculated Properties
JChem
Acid pKa
12.022156
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.6687784
LogD (pH = 7.4)
-2.9872339
Log P
-1.8891555
Molar Refractivity
63.0597
Polarizability
25.983904
Polar Surface Area
131.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.38
LOG S
-1.39
Solubility (Water)
1.07e+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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