Molecule

ID:81508

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₂N₄O₂
Molecular Mass
327.16598
Exact Mass
326.033731
Charge
0
InChI
InChI=1S/C13H12Cl2N4O2/c1-8-11(12(15)19(2)18-8)7-16-21-13(20)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,20)
InChIKey
IMHCMTRHCJJHJP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)O/N=C/c1c(C)nn(c1Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=N/OC(=O)Nc1ccc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
12.3710785
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.227998
LogD (pH = 7.4)
3.2281437
Log P
3.2281501
Molar Refractivity
93.8526
Polarizability
30.448647
Polar Surface Area
68.51
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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