Molecule

ID:6122

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₅O
Molecular Mass
215.21136
Exact Mass
215.08070993
Charge
0
InChI
InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
InChIKey
PLJNUNPYZVVIRA-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N
Isomeric Smiles
c1(N)nc2cc3nc(C)[nH]c3cc2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.062078
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.20424548
LogD (pH = 7.4)
-0.095040135
Log P
-0.09361545
Molar Refractivity
59.5399
Polarizability
22.204071
Polar Surface Area
96.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.28
LOG S
-2.98
Solubility (Water)
2.27e-01 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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