Molecule

ID:25840

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂Cl₂N₂O
Molecular Mass
331.19598
Exact Mass
330.03266837
Charge
0
InChI
InChI=1S/C17H12Cl2N2O/c18-15-7-4-8-16(19)14(15)10-21-9-13(11-22)17(20-21)12-5-2-1-3-6-12/h1-9,11H,10H2
InChIKey
SCKGCVDNLCMTTB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1c1ccccc1)Cc1c(Cl)cccc1Cl
Isomeric Smiles
c1(c(nn(c1)Cc1c(Cl)cccc1Cl)c1ccccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.079222
LogD (pH = 7.4)
5.079246
Log P
5.0792465
Molar Refractivity
100.5318
Polarizability
35.072456
Polar Surface Area
34.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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