Molecule

ID:28841

General Information
Structure
Molecular Formula
C₁₇H₁₃Cl₂N
Molecular Mass
302.19782
Exact Mass
301.04250478
Charge
0
InChI
InChI=1S/C17H13Cl2N/c18-14-9-8-13(16(19)10-14)11-20-17-7-3-5-12-4-1-2-6-15(12)17/h1-10,20H,11H2
InChIKey
VVZQXDNJTYFSQN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)CNc1cccc2c1cccc2
Isomeric Smiles
c1(c(CNc2c3c(ccc2)cccc3)ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
19.89416
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.364702
LogD (pH = 7.4)
5.3680205
Log P
5.368063
Molar Refractivity
86.9242
Polarizability
34.155613
Polar Surface Area
12.03
Rotatable Bonds
3
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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