Molecule

ID:5685

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃ClN₆
Molecular Mass
406.91122
Exact Mass
406.16727245
Charge
0
InChI
InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKey
VWJPPYCULHDHBB-HNNXBMFYSA-N
Canonic Smiles
C[C@@H]1NCCN(C1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
Isomeric Smiles
Clc1cccc(C)c1Nc1c2cncn2c2c(n1)ccc(c2)N1CCN[C@@H](C)C1
Calculated Properties
JChem
Acid pKa
14.824077
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.12850562
LogD (pH = 7.4)
1.9156197
Log P
3.7390013
Molar Refractivity
118.384
Polarizability
46.087765
Polar Surface Area
57.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-4.79
Solubility (Water)
6.57e-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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