Molecule

ID:83083

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₃N₃O₅
Molecular Mass
384.59978
Exact Mass
382.98425354
Charge
0
InChI
InChI=1S/C12H12Cl3N3O5/c1-5-3-23-4-6(2)16(5)10-8(14)7(13)9(15)11(17(19)20)12(10)18(21)22/h5-6H,3-4H2,1-2H3
InChIKey
IZICEQPHWFUIOI-UHFFFAOYSA-N
Canonic Smiles
CC1COCC(N1c1c(Cl)c(Cl)c(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1[N+](=O)[O-])Cl)Cl)Cl)N1C(COCC1C)C)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.3880415
LogD (pH = 7.4)
4.3880415
Log P
4.3880415
Molar Refractivity
87.4625
Polarizability
32.36728
Polar Surface Area
104.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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