Molecule

ID:14009

General Information
Structure
MolImage
Molecular Formula
C₉H₈FN₃S
Molecular Mass
209.2433232
Exact Mass
209.04229649
Charge
0
InChI
InChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
XHFWYSOJZBOIDC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Cc1nnc(s1)N
Isomeric Smiles
c1(Cc2sc(nn2)N)ccc(cc1)F
Calculated Properties
JChem
Acid pKa
14.884106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7037073
LogD (pH = 7.4)
1.7037222
Log P
1.7037225
Molar Refractivity
54.9419
Polarizability
19.467602
Polar Surface Area
51.8
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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