Molecule

ID:84345

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀Cl₂N₄O₂
Molecular Mass
395.283
Exact Mass
394.09633126
Charge
0
InChI
InChI=1S/C18H20Cl2N4O2/c1-18(2,3)12-6-4-11(5-7-12)8-16(21)24-26-17(25)22-13-9-14(19)23-15(20)10-13/h4-7,9-10H,8H2,1-3H3,(H2,21,24)(H,22,23,25)
InChIKey
IMRKYRHWYWXKAT-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\OC(=O)Nc1cc(Cl)nc(c1)Cl)/Cc1ccc(cc1)C(C)(C)C
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)O/N=C(/Cc1ccc(cc1)C(C)(C)C)\N)Cl
Calculated Properties
JChem
Acid pKa
11.962612
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.8822646
LogD (pH = 7.4)
4.896916
Log P
4.8971176
Molar Refractivity
105.6561
Polarizability
39.50355
Polar Surface Area
89.6
Rotatable Bonds
6
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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