Molecule

ID:76322

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₃N₃
Molecular Mass
258.57586
Exact Mass
257.0253305
Charge
0
InChI
InChI=1S/C8H11N3.3ClH/c1-2-9-5-7(1)8-6-10-3-4-11-8;;;/h3-4,6-7,9H,1-2,5H2;3*1H
InChIKey
WRLKOYWXWDKNSS-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)c1cnccn1.Cl.Cl.Cl
Isomeric Smiles
n1c(cncc1)C1CNCC1.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.7501082
LogD (pH = 7.4)
-3.3732083
Log P
-0.51581216
Molar Refractivity
42.0123
Polarizability
16.618683
Polar Surface Area
37.81
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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