Molecule

ID:129130

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇Cl₂N₃O₂
Molecular Mass
342.22038
Exact Mass
341.06978216
Charge
0
InChI
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
InChIKey
STJLVHWMYQXCPB-UHFFFAOYSA-N
Canonic Smiles
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
Isomeric Smiles
Clc1ccc(c(Cl)c1)C1(OCC(O1)CCC)Cn1ncnc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.325304
LogD (pH = 7.4)
4.325521
Log P
4.325524
Molar Refractivity
96.8647
Polarizability
33.13595
Polar Surface Area
49.17
Rotatable Bonds
5
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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