Molecule

ID:86269

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈ClN₃O₂
Molecular Mass
331.79672
Exact Mass
331.10875451
Charge
0
InChI
InChI=1S/C17H18ClN3O2/c1-23-15-7-3-2-6-14(15)20-9-11-21(12-10-20)17(22)13-5-4-8-19-16(13)18/h2-8H,9-12H2,1H3
InChIKey
BYXIOWUHZMAEEC-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CCN(CC1)C(=O)c1cccnc1Cl
Isomeric Smiles
N1(C(=O)c2c(nccc2)Cl)CCN(c2c(cccc2)OC)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4581263
LogD (pH = 7.4)
2.4583533
Log P
2.4583561
Molar Refractivity
91.6508
Polarizability
34.12142
Polar Surface Area
45.67
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
No Data Available
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Molecule Details
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References
Bioactivity
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