Molecule

ID:6071

General Information
Structure
Molecular Formula
C₂₀H₁₂Cl₂N₄O₂
Molecular Mass
411.24088
Exact Mass
410.033731
Charge
0
InChI
InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
InChIKey
SVMHTBVIPYVDIL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccn2
Isomeric Smiles
Clc1c(Oc2cc(C#N)cc(c2)Cl)cc(cc1)OCc1n[nH]c2ncccc12
Calculated Properties
JChem
Acid pKa
10.666851
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.657939
LogD (pH = 7.4)
4.6586013
Log P
4.658844
Molar Refractivity
105.9944
Polarizability
41.12519
Polar Surface Area
83.82
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.17
LOG S
-4.89
Solubility (Water)
5.27e-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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