Molecule

ID:45335

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃
Molecular Mass
226.14668
Exact Mass
225.07995292
Charge
0
InChI
InChI=1S/C8H15N3.2ClH/c1-8(2,3)7-4-6(5-9)10-11-7;;/h4H,5,9H2,1-3H3,(H,10,11);2*1H
InChIKey
NNOYDUGWKCIURJ-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c(c1)C(C)(C)C.Cl.Cl
Isomeric Smiles
c1([nH]nc(c1)CN)C(C)(C)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.195424
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7078772
LogD (pH = 7.4)
-0.08236553
Log P
0.94972754
Molar Refractivity
46.24
Polarizability
17.787186
Polar Surface Area
54.7
Rotatable Bonds
2
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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