Molecule

ID:99928

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrFNO
Molecular Mass
286.1401232
Exact Mass
285.01645426
Charge
0
InChI
InChI=1S/C12H13BrFNO/c13-11-6-5-8(14)7-10(11)12(16)15-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,15,16)
InChIKey
UKMTXJQZOJZPKM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(F)ccc1Br)NC1CCCC1
Isomeric Smiles
N(C1CCCC1)C(=O)c1c(ccc(c1)F)Br
Calculated Properties
JChem
Acid pKa
13.14908
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3137183
LogD (pH = 7.4)
3.3137178
Log P
3.3137186
Molar Refractivity
64.2855
Polarizability
24.218872
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation