Molecule

ID:133301

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃Cl₃N₄O₃
Molecular Mass
485.79132
Exact Mass
484.08357366
Charge
0
InChI
InChI=1S/C21H19ClN4O2.2ClH.H2O/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2;;;/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27);2*1H;1H2
InChIKey
SUOZHMLTMKJQNG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1cc(Cl)c(c2)C)Nc1ccc(nc1)Oc1cccnc1C.O.Cl.Cl
Isomeric Smiles
Cc1cc2c(cc1Cl)N(CC2)C(=O)Nc1ccc(nc1)Oc1cccnc1C.O.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.020129
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.670639
LogD (pH = 7.4)
3.9261477
Log P
3.9308457
Molar Refractivity
109.1563
Polarizability
40.976322
Polar Surface Area
67.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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