Molecule

ID:2967

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O₄
Molecular Mass
265.22544
Exact Mass
265.08110386
Charge
0
InChI
InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m0/s1
InChIKey
MIAZJCOESMXYNJ-AYPRXHQESA-N
Canonic Smiles
OC[C@@H]1O[C@@H]([C@H](C1=O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(=O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.713761
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.6209811
LogD (pH = 7.4)
-1.4780037
Log P
-1.4757876
Molar Refractivity
62.4289
Polarizability
24.012447
Polar Surface Area
136.38
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.82
LOG S
-1.29
Solubility (Water)
1.36e+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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