Molecule

ID:60902

General Information
Structure
Molecular Formula
C₁₀H₆BrNO₂
Molecular Mass
252.06414
Exact Mass
250.95819044
Charge
0
InChI
InChI=1S/C10H6BrNO2/c11-8-6-9(13)12(10(8)14)7-4-2-1-3-5-7/h1-6H
InChIKey
XPWBLMOTTABVDZ-UHFFFAOYSA-N
Canonic Smiles
BrC1=CC(=O)N(C1=O)c1ccccc1
Isomeric Smiles
N1(C(=O)C=C(C1=O)Br)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7993916
LogD (pH = 7.4)
1.7993919
Log P
1.7993919
Molar Refractivity
55.635
Polarizability
20.805023
Polar Surface Area
37.38
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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