Molecule

ID:73389

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁Cl₂N₅S
Molecular Mass
458.40664
Exact Mass
457.08947206
Charge
0
InChI
InChI=1S/C22H21Cl2N5S/c1-22(2,3)19-12-18(28(27-19)13-14-9-10-15(23)11-17(14)24)20-25-26-21(30)29(20)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,26,30)
InChIKey
GVLLQNNXEVWJRZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Cn1nc(cc1c1nnc(n1c1ccccc1)S)C(C)(C)C
Isomeric Smiles
n1c(c2cc(nn2Cc2ccc(cc2Cl)Cl)C(C)(C)C)n(c2ccccc2)c(n1)S
Calculated Properties
JChem
Acid pKa
7.6715302
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.006967
LogD (pH = 7.4)
5.830226
Log P
6.0099
Molar Refractivity
158.1043
Polarizability
49.0514
Polar Surface Area
48.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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