Molecule

ID:76325

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆Cl₃N₃
Molecular Mass
272.60244
Exact Mass
271.04098057
Charge
0
InChI
InChI=1S/C9H13N3.3ClH/c1-2-8(6-10-3-1)9-7-11-4-5-12-9;;;/h1-3,6,9,11-12H,4-5,7H2;3*1H
InChIKey
KLYREZWOADHWQL-UHFFFAOYSA-N
Canonic Smiles
C1CNC(CN1)c1cccnc1.Cl.Cl.Cl
Isomeric Smiles
N1C(c2cccnc2)CNCC1.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1578345
LogD (pH = 7.4)
-1.5765318
Log P
-0.16223907
Molar Refractivity
47.5747
Polarizability
19.125233
Polar Surface Area
36.95
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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