Molecule

ID:11076

General Information
Structure
MolImage
Molecular Formula
C₄H₂N₂O₅
Molecular Mass
158.06908
Exact Mass
157.99637117
Charge
0
InChI
InChI=1S/C4H2N2O5/c7-3(8)1-2(4(9)10)6-11-5-1/h(H,7,8)(H,9,10)
InChIKey
DVGGYXXTNYZERM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nonc1C(=O)O
Isomeric Smiles
c1(c(non1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8185296
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.5031347
LogD (pH = 7.4)
-5.7928286
Log P
-0.35104245
Molar Refractivity
30.197
Polarizability
10.742792
Polar Surface Area
113.52
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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