Molecule

ID:5089

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O
Molecular Mass
241.24864
Exact Mass
241.09636
Charge
0
InChI
InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
InChIKey
DOHVAKFYAHLCJP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1
Isomeric Smiles
Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
11.218957
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.11833319
LogD (pH = 7.4)
0.36690146
Log P
0.37106848
Molar Refractivity
68.4053
Polarizability
24.314688
Polar Surface Area
96.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.44
LOG S
-3.31
Solubility (Water)
1.17e-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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