Molecule

ID:60945

General Information
Structure
Molecular Formula
C₉H₁₂N₄O₃
Molecular Mass
224.21658
Exact Mass
224.09094026
Charge
0
InChI
InChI=1S/C9H12N4O3/c1-5-10-9-11-8(15)6(3-7(14)16-2)4-13(9)12-5/h6H,3-4H2,1-2H3,(H,10,11,12,15)
InChIKey
NCGRZYZIDGLDKV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1Cn2nc(nc2NC1=O)C
Isomeric Smiles
c12nc(nn2CC(C(=O)N1)CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
9.336864
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12141403
LogD (pH = 7.4)
-0.12617017
Log P
-0.12135068
Molar Refractivity
66.8465
Polarizability
20.472298
Polar Surface Area
86.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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