Molecule

ID:6072

General Information
Structure
Molecular Formula
C₂₀H₁₃Cl₂N₅O₂
Molecular Mass
426.25552
Exact Mass
425.04463004
Charge
0
InChI
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
InChIKey
KXDIHAQCVNNLIB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1ccc(n2)N
Isomeric Smiles
Clc1c(Oc2cc(C#N)cc(c2)Cl)cc(cc1)OCc1n[nH]c2nc(N)ccc12
Calculated Properties
JChem
Acid pKa
10.521674
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.372554
LogD (pH = 7.4)
4.4231935
Log P
4.4243755
Molar Refractivity
111.0083
Polarizability
42.27427
Polar Surface Area
109.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.73
LOG S
-4.79
Solubility (Water)
6.91e-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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