Molecule

ID:80083

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂Cl₃N₃O₂
Molecular Mass
384.64438
Exact Mass
382.99950968
Charge
0
InChI
InChI=1S/C16H12Cl3N3O2/c17-16(18,19)15-9-14(10-5-7-11(8-6-10)22(23)24)20-12-3-1-2-4-13(12)21-15/h1-8,15,21H,9H2
InChIKey
HBEYKTBYZQBIQP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)C1=Nc2ccccc2NC(C1)C(Cl)(Cl)Cl
Isomeric Smiles
N1=C(c2ccc(cc2)[N+](=O)[O-])CC(C(Cl)(Cl)Cl)Nc2ccccc12
Calculated Properties
JChem
Acid pKa
11.947676
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.6785703
LogD (pH = 7.4)
4.6786656
Log P
4.678679
Molar Refractivity
100.4899
Polarizability
35.873123
Polar Surface Area
70.21
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
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Molecule Details
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References
Bioactivity
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