Molecule

ID:80007

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈Cl₃NO₄
Molecular Mass
312.53382
Exact Mass
310.95189078
Charge
0
InChI
InChI=1S/C10H8Cl3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,9,16H,5H2
InChIKey
QDCBBMRUVZXVHD-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)CC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)CC(C(Cl)(Cl)Cl)O)[O-]
Calculated Properties
JChem
Acid pKa
11.088391
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5255642
LogD (pH = 7.4)
2.5254765
Log P
2.5255654
Molar Refractivity
69.8118
Polarizability
26.072365
Polar Surface Area
83.12
Rotatable Bonds
5
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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