Molecule

ID:50025

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c1-16-9-4-2-8(3-5-9)14-11-7-13-6-10(12)15-11/h2-7H,1H3,(H,14,15)
InChIKey
LHLZNLVNPFGTJD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1cncc(n1)Cl
Isomeric Smiles
n1c(Nc2ccc(cc2)OC)cncc1Cl
Calculated Properties
JChem
Acid pKa
15.489424
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2388334
LogD (pH = 7.4)
2.2388349
Log P
2.2388349
Molar Refractivity
62.8732
Polarizability
23.748817
Polar Surface Area
47.04
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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