Molecule

ID:39914

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₄
Molecular Mass
319.6999
Exact Mass
319.0359835
Charge
0
InChI
InChI=1S/C14H10ClN3O4/c15-10-6-5-8(7-12(10)18(21)22)14(20)17-11-4-2-1-3-9(11)13(16)19/h1-7H,(H2,16,19)(H,17,20)
InChIKey
JSVSBECJGHAOEF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1ccccc1C(=O)N
Isomeric Smiles
c1cc(c(cc1)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
10.218615
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1097918
LogD (pH = 7.4)
3.109174
Log P
3.1097999
Molar Refractivity
82.7994
Polarizability
29.665594
Polar Surface Area
118.01
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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