Molecule

ID:4078

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂ClN₅O₃
Molecular Mass
415.87338
Exact Mass
415.14111727
Charge
0
InChI
InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
InChIKey
WUJFGZAAFADPSF-UHFFFAOYSA-N
Canonic Smiles
C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N
Isomeric Smiles
Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(N)ncnc2n1CCCC#C
Calculated Properties
JChem
Acid pKa
18.593912
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
2.5497732
LogD (pH = 7.4)
2.7393446
Log P
2.7424116
Molar Refractivity
111.7892
Polarizability
42.208054
Polar Surface Area
97.31
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.93
LOG S
-4.24
Solubility (Water)
2.41e-02 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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