Molecule

ID:19087

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂O
Molecular Mass
240.72918
Exact Mass
240.10294085
Charge
0
InChI
InChI=1S/C12H17ClN2O/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2
InChIKey
OIWUWMGJYGAUJR-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)Cl)N1CCOCC1
Isomeric Smiles
N1(C(c2ccc(cc2)Cl)CN)CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.33547
LogD (pH = 7.4)
0.029996725
Log P
1.56297
Molar Refractivity
66.1
Polarizability
26.249498
Polar Surface Area
38.49
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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