Molecule

ID:4890

General Information
Structure
Molecular Formula
C₁₆H₁₃ClN₄
Molecular Mass
296.75422
Exact Mass
296.08287412
Charge
0
InChI
InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
InChIKey
YJLVMTVZVJSNHG-UHFFFAOYSA-N
Canonic Smiles
NCc1c(c(C#N)cc2c1n(C)cn2)c1ccccc1Cl
Isomeric Smiles
c12cc(C#N)c(c3ccccc3Cl)c(c1n(C)cn2)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4027998
LogD (pH = 7.4)
0.46012238
Log P
2.7163148
Molar Refractivity
84.0012
Polarizability
34.474075
Polar Surface Area
67.63
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.42
LOG S
-3.62
Solubility (Water)
7.16e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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