Molecule

ID:131239

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O₄
Molecular Mass
293.2786
Exact Mass
293.11240399
Charge
0
InChI
InChI=1S/C12H15N5O4/c1-6(19)20-7-2-9(21-8(7)3-18)17-5-16-10-11(13)14-4-15-12(10)17/h4-5,7-9,18H,2-3H2,1H3,(H2,13,14,15)
InChIKey
ORNWXPWLGGXUNT-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OC(=O)C)n1cnc2c1ncnc2N
Isomeric Smiles
CC(=O)OC1CC(OC1CO)n1cnc2c1ncnc2N
Calculated Properties
JChem
Acid pKa
14.587897
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.8673497
LogD (pH = 7.4)
-0.750912
Log P
-0.7492004
Molar Refractivity
70.8364
Polarizability
27.716906
Polar Surface Area
125.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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