Molecule

ID:24888

General Information
Structure
MolImage
Molecular Formula
C₄H₂ClN₃O₄
Molecular Mass
191.52938
Exact Mass
190.97338324
Charge
0
InChI
InChI=1S/C4H2ClN3O4/c5-1-2(4(9)10)6-7-3(1)8(11)12/h(H,6,7)(H,9,10)
InChIKey
OJDWLECIBCYADG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]nc(c1Cl)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)C(=O)O)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.363907
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.128252
LogD (pH = 7.4)
-2.4135582
Log P
0.99350023
Molar Refractivity
39.3221
Polarizability
13.831143
Polar Surface Area
111.8
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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