Molecule

ID:4609

General Information
Structure
Molecular Formula
C₂₂H₁₃Cl₂N₃O₄
Molecular Mass
454.26232
Exact Mass
453.02831127
Charge
0
InChI
InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)
InChIKey
OAMCCJASDLMTOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2Cl)c1c[nH]c2c1cccc2Cl)C(=O)O
Isomeric Smiles
Clc1cccc2c1[nH]cc2c1c(C(=O)O)[nH]c(C(=O)O)c1c1c[nH]c2c1cccc2Cl
Calculated Properties
JChem
Acid pKa
3.2093868
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
1.0343692
LogD (pH = 7.4)
-1.7802477
Log P
4.908362
Molar Refractivity
117.1392
Polarizability
48.77798
Polar Surface Area
121.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.66
LOG S
-5.83
Solubility (Water)
6.74e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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