Molecule

ID:80866

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈Cl₂N₂O
Molecular Mass
349.25432
Exact Mass
348.07961857
Charge
0
InChI
InChI=1S/C18H18Cl2N2O/c19-17(20)16-14-7-2-1-5-12(14)11-15(16)18(23)22-10-8-13-6-3-4-9-21-13/h1-7,9,15-17H,8,10-11H2,(H,22,23)
InChIKey
PRAQTXISVZPZDQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1Cc2c(C1C(Cl)Cl)cccc2)NCCc1ccccn1
Isomeric Smiles
n1c(cccc1)CCNC(=O)C1C(c2c(cccc2)C1)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
13.660719
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2389326
LogD (pH = 7.4)
3.2823453
Log P
3.2829301
Molar Refractivity
93.0915
Polarizability
36.046547
Polar Surface Area
41.99
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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