Molecule

ID:41164

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNOS
Molecular Mass
260.1508
Exact Mass
258.96664695
Charge
0
InChI
InChI=1S/C9H10BrNOS/c1-11(2)5-3-8(12)9-7(10)4-6-13-9/h3-6H,1-2H3/b5-3+
InChIKey
IPLCHDWYQNOSFW-HWKANZROSA-N
Canonic Smiles
CN(/C=C/C(=O)c1sccc1Br)C
Isomeric Smiles
c1(c(ccs1)Br)C(=O)/C=C/N(C)C
Calculated Properties
JChem
Acid pKa
15.829607
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0342784
LogD (pH = 7.4)
2.544285
Log P
2.5568552
Molar Refractivity
59.3257
Polarizability
22.038666
Polar Surface Area
20.31
Rotatable Bonds
3
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