Molecule

ID:85322

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃ClN₄
Molecular Mass
320.77562
Exact Mass
320.08287412
Charge
0
InChI
InChI=1S/C18H13ClN4/c1-13-16(12-21-17-10-6-5-7-14(17)11-20)18(19)23(22-13)15-8-3-2-4-9-15/h2-10,12H,1H3
InChIKey
BSBKEHJHEHPUDN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1/N=C/c1c(C)nn(c1Cl)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(c(/C=N/c2c(cccc2)C#N)c(n1)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.239781
LogD (pH = 7.4)
4.239846
Log P
4.2398467
Molar Refractivity
94.8683
Polarizability
35.047966
Polar Surface Area
53.97
Rotatable Bonds
3
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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