Molecule

ID:84231

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂O₂
Molecular Mass
268.73928
Exact Mass
268.09785547
Charge
0
InChI
InChI=1S/C13H17ClN2O2/c1-13(2,3)10-6-4-9(5-7-10)12(15)16-18-11(17)8-14/h4-7H,8H2,1-3H3,(H2,15,16)
InChIKey
WKLQNAXOYSQAIM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
Isomeric Smiles
N(=C(\c1ccc(cc1)C(C)(C)C)/N)/OC(=O)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.097535
LogD (pH = 7.4)
3.1155903
Log P
3.1158257
Molar Refractivity
71.6508
Polarizability
27.594906
Polar Surface Area
64.68
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
No Data Available
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Molecule Details
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References
Bioactivity
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