Molecule

ID:55985

General Information
Structure
Molecular Formula
C₁₂H₁₃ClN₂O₂
Molecular Mass
252.69682
Exact Mass
252.06655535
Charge
0
InChI
InChI=1S/C12H13ClN2O2/c13-6-12(17)14-7-8-1-3-10-9(5-8)2-4-11(16)15-10/h1,3,5H,2,4,6-7H2,(H,14,17)(H,15,16)
InChIKey
MDJWVCAJRUNSSR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1ccc2c(c1)CCC(=O)N2
Isomeric Smiles
N1c2c(cc(CNC(=O)CCl)cc2)CCC1=O
Calculated Properties
JChem
Acid pKa
12.787917
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.99857765
LogD (pH = 7.4)
0.9985761
Log P
0.9985777
Molar Refractivity
66.8563
Polarizability
24.915813
Polar Surface Area
58.2
Rotatable Bonds
3
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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