Molecule

ID:40961

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O₄
Molecular Mass
281.65192
Exact Mass
281.02033343
Charge
0
InChI
InChI=1S/C11H8ClN3O4/c12-6-1-3-7(4-2-6)15-8(5-9(16)17)10(11(18)19)13-14-15/h1-4H,5H2,(H,16,17)(H,18,19)
InChIKey
OPKIWJQMZPREEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(nnn1c1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
c1(c(nnn1c1ccc(cc1)Cl)C(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8404145
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.683672
LogD (pH = 7.4)
-4.996068
Log P
1.8834158
Molar Refractivity
65.6508
Polarizability
25.10365
Polar Surface Area
105.31
Rotatable Bonds
4
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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