Molecule

ID:4957

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₂
Molecular Mass
283.75392
Exact Mass
283.10875451
Charge
0
InChI
InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
InChIKey
YQEYLCGMINXDBN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCC(CC1)Nc1nccc(c1)Cl
Isomeric Smiles
Clc1ccnc(c1)NC1CCN(CC1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.390639
LogD (pH = 7.4)
1.6519262
Log P
1.6566533
Molar Refractivity
75.3077
Polarizability
28.397425
Polar Surface Area
54.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.89
LOG S
-3.32
Solubility (Water)
1.37e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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