Molecule

ID:42402

General Information
Structure
Molecular Formula
C₁₄H₁₀Cl₃NO₃
Molecular Mass
346.5931
Exact Mass
344.97262623
Charge
0
InChI
InChI=1S/C14H10Cl3NO3/c1-21-10-4-2-8(3-5-10)12(19)9-6-11(18-7-9)13(20)14(15,16)17/h2-7,18H,1H3
InChIKey
WZQWLXIKVWWHKH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Log P
3.5848489
Molar Refractivity
83.6504
Polarizability
31.598213
Polar Surface Area
59.16
Rotatable Bonds
5
Lipinski's Rule of Five
true
Acid pKa
10.27302
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5848417
LogD (pH = 7.4)
3.584289
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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