Molecule

ID:39974

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-8-11(7-16)12(15(2)14-8)17-10-5-3-9(13)4-6-10/h3-7H,1-2H3
InChIKey
IYPAPVDFYYEDPJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C
Isomeric Smiles
c1(c(c(nn1C)C)C=O)Oc1ccc(Cl)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4384093
LogD (pH = 7.4)
2.4385989
Log P
2.4386013
Molar Refractivity
76.4358
Polarizability
24.786924
Polar Surface Area
44.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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