Molecule

ID:84238

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄Cl₂N₄O₃
Molecular Mass
415.31416
Exact Mass
414.12254601
Charge
0
InChI
InChI=1S/2C9H11ClN2O.H2O/c2*1-3-7-5(2)4-6(9(11)13)8(10)12-7;/h2*4H,3H2,1-2H3,(H2,11,13);1H2
InChIKey
VXZSYJDEALPXLR-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(Cl)c(cc1C)C(=O)N.CCc1nc(Cl)c(cc1C)C(=O)N.O
Isomeric Smiles
O.CCc1c(C)cc(C(=O)N)c(Cl)n1.CCc1c(C)cc(C(=O)N)c(Cl)n1
Calculated Properties
JChem
Acid pKa
12.513652
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7757498
LogD (pH = 7.4)
1.7757658
Log P
1.7757629
Molar Refractivity
53.1052
Polarizability
19.615662
Polar Surface Area
55.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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