Molecule

ID:86865

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₂N₃O₃
Molecular Mass
312.10828
Exact Mass
310.98644646
Charge
0
InChI
InChI=1S/C12H7Cl2N3O3/c13-7-3-4-10(17(19)20)9(6-7)16-12(18)8-2-1-5-15-11(8)14/h1-6H,(H,16,18)
InChIKey
MKXRQRLNQUUVCW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)NC(=O)c1cccnc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)Cl)NC(=O)c1cccnc1Cl)[O-]
Calculated Properties
JChem
Acid pKa
7.0044675
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2029998
LogD (pH = 7.4)
2.7240765
Log P
3.215709
Molar Refractivity
77.4302
Polarizability
27.898058
Polar Surface Area
87.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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