Molecule

ID:3372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₆O₄
Molecular Mass
308.29324
Exact Mass
308.12330302
Charge
0
InChI
InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
InChIKey
JADDQZYHOWSFJD-BMYQGPEFSA-N
Canonic Smiles
CCNC(=O)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N
Isomeric Smiles
CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
12.393688
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-2.1429415
LogD (pH = 7.4)
-1.9993582
Log P
-1.9971479
Molar Refractivity
74.5305
Polarizability
28.813255
Polar Surface Area
148.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.6
LOG S
-1.62
Solubility (Water)
7.34e+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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