Molecule

ID:5489

General Information
Structure
Molecular Formula
C₂₂H₂₀ClN₅
Molecular Mass
389.8807
Exact Mass
389.14072335
Charge
0
InChI
InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
InChIKey
HPWBHQIUIBFTQC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2c1nc[nH]2
Isomeric Smiles
Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2[nH]cnc12
Calculated Properties
JChem
Acid pKa
10.429661
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.62674713
LogD (pH = 7.4)
1.3599324
Log P
3.3959525
Molar Refractivity
121.6399
Polarizability
44.56479
Polar Surface Area
66.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.74
LOG S
-5.21
Solubility (Water)
2.43e-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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