Molecule

ID:17190

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c1-9-12(15)14(8-7-13-9)10-5-3-4-6-11(10)16-2;/h3-6,9,13H,7-8H2,1-2H3;1H
InChIKey
VEGIOFXJOXJFEL-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CCNC(C1=O)C.Cl
Isomeric Smiles
c1(N2C(=O)C(NCC2)C)c(cccc1)OC.Cl
Calculated Properties
JChem
Acid pKa
18.618002
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.46114933
LogD (pH = 7.4)
0.73242503
Log P
0.82304084
Molar Refractivity
61.1593
Polarizability
24.047226
Polar Surface Area
41.57
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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