Molecule

ID:15845

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇Cl₂N₃
Molecular Mass
226.14668
Exact Mass
225.07995292
Charge
0
InChI
InChI=1S/C8H15N3.2ClH/c1-5(9-4)8-6(2)10-11-7(8)3;;/h5,9H,1-4H3,(H,10,11);2*1H
InChIKey
NQZVHDSHZLFNJZ-UHFFFAOYSA-N
Canonic Smiles
CNC(c1c(C)n[nH]c1C)C.Cl.Cl
Isomeric Smiles
c1(c(n[nH]c1C)C)C(NC)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.018757
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5398347
LogD (pH = 7.4)
-1.2469361
Log P
0.58328515
Molar Refractivity
47.1534
Polarizability
17.706354
Polar Surface Area
40.71
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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