Molecule

ID:61371

General Information
Structure
Molecular Formula
C₁₄H₁₁ClN₂
Molecular Mass
242.70354
Exact Mass
242.06107604
Charge
0
InChI
InChI=1S/C14H11ClN2/c15-11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)17-14/h1-8H,9H2,(H,16,17)
InChIKey
XYDPQCXIGVLALP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)Cc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
12.197548
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.347813
LogD (pH = 7.4)
3.8094406
Log P
3.8209531
Molar Refractivity
68.9359
Polarizability
27.889984
Polar Surface Area
28.68
Rotatable Bonds
2
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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