Molecule

ID:34957

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-5-7(4-13(3)11-5)9-8(10(14)15)6(2)16-12-9/h4H,1-3H3,(H,14,15)
InChIKey
UHDVDKQSBPUIIS-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1)c1noc(c1C(=O)O)C)C
Isomeric Smiles
c1(c2c(nn(c2)C)C)c(c(on1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9296055
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8006735
LogD (pH = 7.4)
-2.4165654
Log P
0.65585756
Molar Refractivity
68.165
Polarizability
21.755226
Polar Surface Area
81.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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