Molecule

ID:132264

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅O₃
Molecular Mass
275.26332
Exact Mass
275.1018393
Charge
0
InChI
InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2
InChIKey
XQQIMTUYVDUWKJ-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1
Isomeric Smiles
c1cn2cnc3c(c2n1)ncn3C1CC(C(O1)CO)O
Calculated Properties
JChem
Acid pKa
13.886744
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.5439609
LogD (pH = 7.4)
-1.4458379
Log P
-1.4443976
Molar Refractivity
68.0811
Polarizability
26.568136
Polar Surface Area
97.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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