Molecule

ID:76321

General Information
Structure
Molecular Formula
C₈H₁₄Cl₃N₃
Molecular Mass
258.57586
Exact Mass
257.0253305
Charge
0
InChI
InChI=1S/C8H11N3.3ClH/c1-3-10-8(11-4-1)7-2-5-9-6-7;;;/h1,3-4,7,9H,2,5-6H2;3*1H
InChIKey
OGCIKBDGSQWKIM-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)c1ncccn1.Cl.Cl.Cl
Isomeric Smiles
n1c(nccc1)C1CNCC1.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.0594687
LogD (pH = 7.4)
-2.5399528
Log P
0.29665276
Molar Refractivity
43.0233
Polarizability
16.62264
Polar Surface Area
37.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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