Molecule

ID:1674

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₆O₃
Molecular Mass
272.21962
Exact Mass
272.06578815
Charge
0
InChI
InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
InChIKey
KNLLRZNGRRRPEW-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)c2c(n1)nn(n2)c1cccc(c1)C(=O)O
Isomeric Smiles
Nc1nc(O)c2nn(nc2n1)c1cccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8988476
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-0.44460213
LogD (pH = 7.4)
-2.117294
Log P
1.1637
Molar Refractivity
81.8079
Polarizability
25.755787
Polar Surface Area
140.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.02
LOG S
-1.98
Solubility (Water)
2.83e+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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