Molecule

ID:18193

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₃
Molecular Mass
173.64328
Exact Mass
173.07197508
Charge
0
InChI
InChI=1S/C7H12ClN3/c1-5-7(8)6(2)11(10-5)4-3-9/h3-4,9H2,1-2H3
InChIKey
PFJTZFXCKUWHFQ-UHFFFAOYSA-N
Canonic Smiles
NCCn1nc(c(c1C)Cl)C
Isomeric Smiles
n1(nc(c(c1C)Cl)C)CCN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4614327
LogD (pH = 7.4)
-1.6344781
Log P
0.53909826
Molar Refractivity
57.4572
Polarizability
17.705124
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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