Molecule

ID:85145

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₄
Molecular Mass
268.70106
Exact Mass
268.05157399
Charge
0
InChI
InChI=1S/C14H9ClN4/c1-10-13(7-11(8-16)9-17)14(15)19(18-10)12-5-3-2-4-6-12/h2-7H,1H3
InChIKey
JLULGJXCYHRHFH-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1c(C)nn(c1Cl)c1ccccc1)C#N
Isomeric Smiles
n1(c2ccccc2)c(c(c(n1)C)C=C(C#N)C#N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7087214
LogD (pH = 7.4)
2.7088034
Log P
2.7088044
Molar Refractivity
74.8519
Polarizability
27.95508
Polar Surface Area
65.4
Rotatable Bonds
2
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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