Molecule

ID:4902

General Information
Structure
Molecular Formula
C₁₉H₂₀ClN₅O₄
Molecular Mass
417.8462
Exact Mass
417.12038183
Charge
0
InChI
InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
InChIKey
ZVWFECUPYCFYBL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Nc2ncnc(n2)Nc2ccc(c(c2)Cl)OC)cc(c1OC)OC
Isomeric Smiles
COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl
Calculated Properties
JChem
Acid pKa
12.281655
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
4.063799
LogD (pH = 7.4)
4.0664754
Log P
4.0665154
Molar Refractivity
110.0436
Polarizability
41.152805
Polar Surface Area
99.65
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.23
LOG S
-4.21
Solubility (Water)
2.60e-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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