Molecule

ID:5781

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃Cl₂N₃O₂
Molecular Mass
410.25282
Exact Mass
409.03848203
Charge
0
InChI
InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
InChIKey
WHCLIFOVZDANCU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccc2
Isomeric Smiles
c1(c(ccc(c1)OCc1n[nH]c2c1cccc2)Cl)Oc1cc(cc(c1)C#N)Cl
Calculated Properties
JChem
Acid pKa
13.309803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.5090504
LogD (pH = 7.4)
5.5090537
Log P
5.509054
Molar Refractivity
108.1987
Polarizability
42.653183
Polar Surface Area
70.93
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.76
LOG S
-5.4
Solubility (Water)
1.65e-03 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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