Molecule

ID:56254

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₃
Molecular Mass
169.13808
Exact Mass
169.0487411
Charge
0
InChI
InChI=1S/C6H7N3O3/c7-2-3(6(11)12)4(8)1-5(9)10/h1,8H2,(H2,9,10)(H,11,12)/b4-3-
InChIKey
NDFKZNWOJRIMHX-ARJAWSKDSA-N
Canonic Smiles
N#C/C(=C(\CC(=O)N)/N)/C(=O)O
Isomeric Smiles
NC(=O)C/C(=C(/C(=O)O)\C#N)/N
Calculated Properties
JChem
Acid pKa
3.1980493
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.541539
LogD (pH = 7.4)
-5.705582
Log P
-2.2592027
Molar Refractivity
39.6569
Polarizability
14.450404
Polar Surface Area
130.2
Rotatable Bonds
3
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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