Molecule

ID:99714

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₂N₅
Molecular Mass
223.1821864
Exact Mass
223.06695169
Charge
0
InChI
InChI=1S/C9H7F2N5/c10-5-1-2-7(6(11)3-5)15-9-14-4-13-8(12)16-9/h1-4H,(H3,12,13,14,15,16)
InChIKey
PGZOEGOIYNTJCI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)Nc1ncnc(n1)N
Isomeric Smiles
N(c1c(cc(cc1)F)F)c1ncnc(n1)N
Calculated Properties
JChem
Acid pKa
10.461938
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0733566
LogD (pH = 7.4)
2.108863
Log P
2.1097078
Molar Refractivity
56.033
Polarizability
19.053905
Polar Surface Area
76.72
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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