Molecule

ID:40485

General Information
Structure
Molecular Formula
C₁₁H₁₂BrNO
Molecular Mass
254.12308
Exact Mass
253.01022601
Charge
0
InChI
InChI=1S/C11H12BrNO/c1-11(2)7-13(10(11)14)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3
InChIKey
ZOVGIJCGWKYQCT-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)N1CC(C1=O)(C)C
Isomeric Smiles
N1(C(=O)C(C1)(C)C)c1cc(Br)ccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.881117
LogD (pH = 7.4)
2.881117
Log P
2.881117
Molar Refractivity
58.8755
Polarizability
22.782566
Polar Surface Area
20.31
Rotatable Bonds
1
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