Molecule

ID:50829

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₃
Molecular Mass
179.1329
Exact Mass
179.03309104
Charge
0
InChI
InChI=1S/C7H5N3O3/c11-6-4(7(12)13)3-8-5-1-2-9-10(5)6/h1-3,8H,(H,12,13)
InChIKey
JKTDETWPCYQKLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2n(c1=O)ncc2
Isomeric Smiles
n12c(=O)c(c[nH]c1ccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0846038
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.6920779
LogD (pH = 7.4)
-3.770893
Log P
-0.30719036
Molar Refractivity
42.9012
Polarizability
15.419765
Polar Surface Area
84.22
Rotatable Bonds
1
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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