Molecule
ID:87680
General Information
Molecular Formula
C₆H₅BrN₂O
Molecular Mass
201.0207
Exact Mass
199.95852479
Charge
0
InChI
InChI=1S/C6H5BrN2O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,8,10)
InChIKey
SNMZXTXZEQGKBG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cn1)C(=O)N
Isomeric Smiles
n1cc(ccc1Br)C(=O)N
Calculated Properties
JChem
Acid pKa
13.230992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.58048713
LogD (pH = 7.4)
0.58048886
Log P
0.5804883
Molar Refractivity
41.4445
Polarizability
15.3095455
Polar Surface Area
55.98
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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