Molecule

ID:59729

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2,(H,13,14)
InChIKey
SPFIHLPNCSLCNZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc2c(c1=O)cccc2
Isomeric Smiles
n1(nnc2c(c1=O)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8507304
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1058424
LogD (pH = 7.4)
-1.9992069
Log P
1.4906436
Molar Refractivity
54.1624
Polarizability
18.43772
Polar Surface Area
82.33
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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