Molecule

ID:2870

General Information
Structure
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Molecular Formula
C₁₁H₁₄N₄O₄
Molecular Mass
266.25326
Exact Mass
266.10150495
Charge
0
InChI
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8+,11+/m0/s1
InChIKey
HDZZVAMISRMYHH-LITAXDCLSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1ccc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ccn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.455672
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.802223
LogD (pH = 7.4)
-1.4866505
Log P
-1.27846
Molar Refractivity
65.3716
Polarizability
25.36341
Polar Surface Area
126.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.83
LOG S
-1.21
Solubility (Water)
1.66e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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