Molecule

ID:59628

General Information
Structure
Molecular Formula
C₁₂H₁₁ClFN₃
Molecular Mass
251.6872432
Exact Mass
251.06255327
Charge
0
InChI
InChI=1S/C12H11ClFN3/c13-8-5-7(1-2-9(8)14)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
InChIKey
WEJZJEIMLNLQRZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1Cl)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3cc(c(cc3)F)Cl)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.559959
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.07001821
LogD (pH = 7.4)
1.6027712
Log P
1.9338244
Molar Refractivity
64.1741
Polarizability
24.56325
Polar Surface Area
40.71
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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