Molecule

ID:65619

General Information
Structure
Molecular Formula
C₁₁H₁₁ClIN₃O
Molecular Mass
363.58201
Exact Mass
362.96353767
Charge
0
InChI
InChI=1S/C11H11ClIN3O/c1-11(2,3)10(17)16-8-6(5-14)4-7(13)15-9(8)12/h4H,1-3H3,(H,16,17)
InChIKey
KOKBLLPPULBISC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(I)nc(c1NC(=O)C(C)(C)C)Cl
Isomeric Smiles
c1c(nc(c(c1C#N)NC(=O)C(C)(C)C)Cl)I
Calculated Properties
JChem
Acid pKa
10.792037
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4346683
LogD (pH = 7.4)
3.434503
Log P
3.4346702
Molar Refractivity
77.1248
Polarizability
29.010654
Polar Surface Area
65.78
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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