Molecule

ID:12940

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃
Molecular Mass
219.6702
Exact Mass
219.05632502
Charge
0
InChI
InChI=1S/C11H10ClN3/c1-2-7-13-11-9-6-4-3-5-8(9)10(12)14-15-11/h2-6H,1,7H2,(H,13,15)
InChIKey
XTZZRHYGZRJHAP-UHFFFAOYSA-N
Canonic Smiles
C=CCNc1nnc(c2c1cccc2)Cl
Isomeric Smiles
N(c1nnc(c2ccccc12)Cl)CC=C
Calculated Properties
JChem
Acid pKa
17.463112
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.386883
LogD (pH = 7.4)
2.3879735
Log P
2.3879876
Molar Refractivity
65.7507
Polarizability
24.41815
Polar Surface Area
37.81
Rotatable Bonds
3
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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