Molecule

ID:3616

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₅O₄
Molecular Mass
281.2679
Exact Mass
281.11240399
Charge
0
InChI
InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9+,10-/m0/s1
InChIKey
MZVZLZFBHQNYSK-CPXCQARFSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1nnc2c1ncn(c2N)C
Isomeric Smiles
Cn1cnc2c(nnc2c1N)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.572067
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.990798
LogD (pH = 7.4)
-2.990776
Log P
-2.990773
Molar Refractivity
67.9845
Polarizability
26.919144
Polar Surface Area
139.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.07
LOG S
-2.09
Solubility (Water)
2.28e+00 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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