Molecule

ID:72082

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₂
Molecular Mass
265.69558
Exact Mass
265.06180432
Charge
0
InChI
InChI=1S/C12H12ClN3O2/c1-8(13)12(18)14-10-7-11(17)16(15-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15,18)
InChIKey
ICPWBUNELMUFED-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)NC1=NN(C(=O)C1)c1ccccc1
Isomeric Smiles
N1(N=C(CC1=O)NC(=O)C(Cl)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.886053
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4848471
LogD (pH = 7.4)
1.484709
Log P
1.4848489
Molar Refractivity
66.5766
Polarizability
25.664366
Polar Surface Area
61.77
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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