Molecule

ID:60352

General Information
Structure
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-11-6(10)5-4(3-9)2-7-8-5/h2-3H,1H3,(H,7,8)
InChIKey
BAJJMGRQZURDLB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C=O)cn[nH]1
Isomeric Smiles
[nH]1c(c(cn1)C=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.4893293
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.17873868
LogD (pH = 7.4)
0.13975741
Log P
0.17925945
Molar Refractivity
37.9827
Polarizability
13.611621
Polar Surface Area
72.05
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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