Molecule

ID:70925

General Information
Structure
Molecular Formula
C₆H₅BrN₂O
Molecular Mass
201.0207
Exact Mass
199.95852479
Charge
0
InChI
InChI=1S/C6H5BrN2O/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,(H2,8,10)
InChIKey
IPWPEOLXILHOLV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)N
Isomeric Smiles
c1(ccc(cn1)Br)C(=O)N
Calculated Properties
JChem
Acid pKa
13.943248
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7608163
LogD (pH = 7.4)
0.76081675
Log P
0.76081663
Molar Refractivity
40.2303
Polarizability
15.267022
Polar Surface Area
55.98
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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