Molecule

ID:4906

General Information
Structure
Molecular Formula
C₂₁H₂₀ClN₅O₃
Molecular Mass
425.8682
Exact Mass
425.12546721
Charge
0
InChI
InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
InChIKey
PNEWIQAEGKQNCE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)N1CCOCC1)OCO2
Isomeric Smiles
Clc1ccc2OCOc2c1Nc1ccnc(Nc2cccc(c2)N2CCOCC2)n1
Calculated Properties
JChem
Acid pKa
12.713478
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
4.1976705
LogD (pH = 7.4)
4.317861
Log P
4.319652
Molar Refractivity
114.029
Polarizability
42.848476
Polar Surface Area
80.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.19
LOG S
-4.05
Solubility (Water)
3.77e-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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