Molecule

ID:87682

General Information
Structure
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H3
InChIKey
DINKXUCRJBUQAZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)C(=O)OC(C)(C)C
Isomeric Smiles
n1cc(cc(c1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5817163
LogD (pH = 7.4)
2.581762
Log P
2.5817626
Molar Refractivity
57.3548
Polarizability
22.241804
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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