Molecule

ID:83082

General Information
Structure
Molecular Formula
C₁₁H₁₀Cl₃N₃O₄
Molecular Mass
354.5738
Exact Mass
352.97368886
Charge
0
InChI
InChI=1S/C11H10Cl3N3O4/c12-6-7(13)9(15-4-2-1-3-5-15)11(17(20)21)10(8(6)14)16(18)19/h1-5H2
InChIKey
IOHXOZVEUMJIRE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(N2CCCCC2)c(Cl)c(c(c1[N+](=O)[O-])Cl)Cl
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1N1CCCCC1)Cl)Cl)Cl)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.6237583
LogD (pH = 7.4)
4.6237583
Log P
4.6237583
Molar Refractivity
81.6924
Polarizability
29.788473
Polar Surface Area
94.88
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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