Molecule

ID:86606

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₂N₄O₃
Molecular Mass
391.20818
Exact Mass
390.02864562
Charge
0
InChI
InChI=1S/C17H12Cl2N4O3/c1-10(14-9-13(23-25-14)11-5-3-2-4-6-11)22-26-17(24)20-12-7-15(18)21-16(19)8-12/h2-9H,1H3,(H,20,21,24)
InChIKey
XVVGUEKZESMHIZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1onc(c1)c1ccccc1)\C
Isomeric Smiles
n1c(c2ccccc2)cc(o1)/C(=N/OC(=O)Nc1cc(nc(c1)Cl)Cl)/C
Calculated Properties
JChem
Acid pKa
11.965442
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.339358
LogD (pH = 7.4)
4.3393474
Log P
4.3393583
Molar Refractivity
100.2248
Polarizability
38.021786
Polar Surface Area
89.61
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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