Molecule

ID:2026

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅O₂
Molecular Mass
209.20524
Exact Mass
209.09127462
Charge
0
InChI
InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)
InChIKey
JMLQSLXEUWNWFI-UHFFFAOYSA-N
Canonic Smiles
OC1=Nc2c(NC1(C)C)nc([nH]c2=O)N
Isomeric Smiles
n1c(N)[nH]c(=O)c2N=C(C(C)(C)Nc12)O
Calculated Properties
JChem
Acid pKa
5.796632
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.58352315
LogD (pH = 7.4)
-2.0096157
Log P
-0.39677715
Molar Refractivity
62.0976
Polarizability
19.279879
Polar Surface Area
112.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.74
LOG S
-2.12
Solubility (Water)
1.57e+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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