Molecule

ID:36451

General Information
Structure
Molecular Formula
C₁₂H₁₂BrFN₂S
Molecular Mass
315.2044832
Exact Mass
313.98885961
Charge
0
InChI
InChI=1S/C12H12BrFN2S/c1-12(2)5-6-16(11(17)15-12)10-4-3-8(13)7-9(10)14/h3-7H,1-2H3,(H,15,17)
InChIKey
RPFOSUSPBBJQLA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)N1C=CC(N=C1S)(C)C
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
6.3047743
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2856874
LogD (pH = 7.4)
3.494407
Log P
4.3428593
Molar Refractivity
75.1532
Polarizability
27.837175
Polar Surface Area
15.6
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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