Molecule

ID:118702

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃
Molecular Mass
219.6702
Exact Mass
219.05632502
Charge
0
InChI
InChI=1S/C11H10ClN3/c12-10-6-7-11(15-14-10)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,15)
InChIKey
HNJMQBUIQSWTSV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NCc1ccccc1
Isomeric Smiles
n1nc(Cl)ccc1NCc1ccccc1
Calculated Properties
JChem
Acid pKa
17.320583
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3914623
LogD (pH = 7.4)
2.3917305
Log P
2.3917341
Molar Refractivity
64.7504
Polarizability
23.05181
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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