Molecule

ID:130301

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁Cl₂N₃O
Molecular Mass
272.13054
Exact Mass
271.02791735
Charge
0
InChI
InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)
InChIKey
RLWRMIYXDPXIEX-UHFFFAOYSA-N
Canonic Smiles
NC1=NN(C(=O)C1)C(c1ccc(c(c1)Cl)Cl)C
Isomeric Smiles
CC(c1cc(c(cc1)Cl)Cl)N1C(=O)CC(=N1)N
Calculated Properties
JChem
Acid pKa
11.213899
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1371253
LogD (pH = 7.4)
2.1383946
Log P
2.1384783
Molar Refractivity
66.7491
Polarizability
25.72372
Polar Surface Area
58.69
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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