Molecule

ID:36058

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀ClN₃
Molecular Mass
279.7237
Exact Mass
279.05632502
Charge
0
InChI
InChI=1S/C16H10ClN3/c17-16-13-11-8-4-5-9-12(11)18-15(13)14(19-20-16)10-6-2-1-3-7-10/h1-9,18H
InChIKey
JUHUUGUZXMXYKV-UHFFFAOYSA-N
Canonic Smiles
Clc1nnc(c2c1c1ccccc1[nH]2)c1ccccc1
Isomeric Smiles
c1ccc2[nH]c3c(c2c1)c(nnc3c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
10.682131
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.750557
LogD (pH = 7.4)
3.7505395
Log P
3.7507408
Molar Refractivity
81.8089
Polarizability
34.327023
Polar Surface Area
41.57
Rotatable Bonds
1
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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