Molecule

ID:30177

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁Cl₂N₃
Molecular Mass
244.12044
Exact Mass
243.03300273
Charge
0
InChI
InChI=1S/C10H10ClN3.ClH/c1-6-9(13-14-10(6)12)7-3-2-4-8(11)5-7;/h2-5H,1H3,(H3,12,13,14);1H
InChIKey
HYNDTXUFTJILLN-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1n[nH]c(c1C)N.Cl
Isomeric Smiles
c1(c(n[nH]c1N)c1cc(Cl)ccc1)C.Cl
Calculated Properties
JChem
Acid pKa
15.510257
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6818988
LogD (pH = 7.4)
2.688255
Log P
2.6883366
Molar Refractivity
58.3093
Polarizability
22.844446
Polar Surface Area
54.7
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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