Molecule

ID:30753

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClFN₃
Molecular Mass
215.6551432
Exact Mass
215.06255327
Charge
0
InChI
InChI=1S/C9H10FN3.ClH/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11;/h1-2,5H,3-4,11H2,(H,12,13);1H
InChIKey
VRKMPRUDVSHKRH-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c([nH]1)ccc(c2)F.Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)F)CCN.Cl
Calculated Properties
JChem
Acid pKa
12.51513
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.4849632
LogD (pH = 7.4)
-1.3704966
Log P
0.83815354
Molar Refractivity
47.6847
Polarizability
19.419308
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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