Molecule

ID:2179

General Information
Structure
Molecular Formula
C₉H₁₂N₄O₂
Molecular Mass
208.21718
Exact Mass
208.09602564
Charge
0
InChI
InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)
InChIKey
DQHJYYALMHIEAH-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc2c([nH]1)c(=O)[nH][nH]c2=O
Isomeric Smiles
n1c(CCCC)[nH]c2c(=O)[nH][nH]c(=O)c12
Calculated Properties
JChem
Acid pKa
7.4236646
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.010970271
LogD (pH = 7.4)
-0.22620535
Log P
0.015484698
Molar Refractivity
53.3447
Polarizability
19.503786
Polar Surface Area
86.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.5
LOG S
-2.65
Solubility (Water)
4.70e-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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