Molecule

ID:84273

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉Cl₂N₃O
Molecular Mass
328.23686
Exact Mass
327.0905176
Charge
0
InChI
InChI=1S/C15H19Cl2N3O/c1-9-4-11(8-15(2,3)7-9)19-20-14(21)10-5-12(16)18-13(17)6-10/h5-6,9H,4,7-8H2,1-3H3,(H,20,21)
InChIKey
FNISVFAAEGBPEJ-UHFFFAOYSA-N
Canonic Smiles
CC1C/C(=N\NC(=O)c2cc(Cl)nc(c2)Cl)/CC(C1)(C)C
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C\1/CC(C)(C)CC(C1)C)Cl
Calculated Properties
JChem
Acid pKa
9.290132
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.070371
LogD (pH = 7.4)
4.0655174
Log P
4.0704374
Molar Refractivity
86.9885
Polarizability
32.753723
Polar Surface Area
54.35
Rotatable Bonds
2
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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