Molecule
ID:61735
General Information
Molecular Formula
C₇H₃BrFN₃O₂
Molecular Mass
260.0200232
Exact Mass
258.93926657
Charge
0
InChI
InChI=1S/C7H3BrFN3O2/c8-7-5-3(9)1-2-4(12(13)14)6(5)10-11-7/h1-2H,(H,10,11)
InChIKey
YCKLPRIPJDYEJM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1[nH]nc2Br)F
Isomeric Smiles
c12c([N+](=O)[O-])ccc(c1c(n[nH]2)Br)F
Calculated Properties
JChem
Acid pKa
9.298674
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3532012
LogD (pH = 7.4)
2.3479526
Log P
2.3532684
Molar Refractivity
52.0792
Polarizability
19.367887
Polar Surface Area
74.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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