Molecule

ID:86982

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃
Molecular Mass
217.65432
Exact Mass
217.04067495
Charge
0
InChI
InChI=1S/C11H8ClN3/c12-10-3-1-9(2-4-10)11-5-7-15(14-11)8-6-13/h1-5,7H,8H2
InChIKey
BJXBZMXJVYRBHY-UHFFFAOYSA-N
Canonic Smiles
N#CCn1ccc(n1)c1ccc(cc1)Cl
Isomeric Smiles
n1c(c2ccc(cc2)Cl)ccn1CC#N
Calculated Properties
JChem
Acid pKa
11.687436
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.574073
LogD (pH = 7.4)
2.574135
Log P
2.5741584
Molar Refractivity
69.5943
Polarizability
23.468222
Polar Surface Area
41.61
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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