Molecule

ID:57783

General Information
Structure
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c14-9(15)5-4-8-12-10(13-16-8)7-3-1-2-6-11-7/h1-3,6H,4-5H2,(H,14,15)
InChIKey
SMLZSTCHCICYHA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1ccccn1
Isomeric Smiles
c1(nc(on1)CCC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
4.1209297
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.08610834
LogD (pH = 7.4)
-1.7987179
Log P
1.3080789
Molar Refractivity
64.8903
Polarizability
20.93894
Polar Surface Area
89.11
Rotatable Bonds
4
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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