Molecule

ID:5573

General Information
Structure
Molecular Formula
C₂₀H₂₀ClN₅O₂
Molecular Mass
397.8581
Exact Mass
397.13055259
Charge
0
InChI
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
InChIKey
CATQHDWESBRRQA-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)N1CCC(CC1)c1n[nH]c(c1c1ccncn1)c1ccc(cc1)Cl
Isomeric Smiles
c1([nH]nc(c1c1ccncn1)C1CCN(CC1)C(=O)CO)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
12.439909
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5858612
LogD (pH = 7.4)
1.5859041
Log P
1.5859085
Molar Refractivity
107.2836
Polarizability
43.09696
Polar Surface Area
95.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.28
LOG S
-3.77
Solubility (Water)
6.68e-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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