Molecule

ID:50585

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H17ClN2O2/c1-8-5-9(10(13)14-6-8)7-15-11(16)17-12(2,3)4/h5-6H,7H2,1-4H3,(H,15,16)
InChIKey
DIYYANPBWDNVPF-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cc(C)cnc1Cl
Isomeric Smiles
c1(cnc(c(c1)CNC(=O)OC(C)(C)C)Cl)C
Calculated Properties
JChem
Acid pKa
13.390631
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.711054
LogD (pH = 7.4)
2.7110817
Log P
2.7110825
Molar Refractivity
68.1548
Polarizability
26.103237
Polar Surface Area
51.22
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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