Molecule

ID:41508

General Information
Structure
Molecular Formula
C₁₆H₁₆BrNO₂
Molecular Mass
334.20774
Exact Mass
333.03644076
Charge
0
InChI
InChI=1S/C16H16BrNO2/c17-12-1-2-15-13(9-12)14(10-18-15)11-3-5-16(6-4-11)19-7-8-20-16/h1-3,9-10,18H,4-8H2
InChIKey
ZGKVTJQGVWHCDH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(c[nH]2)C1=CCC2(CC1)OCCO2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)Br)C1=CCC2(OCCO2)CC1
Calculated Properties
JChem
Acid pKa
16.182663
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7698262
LogD (pH = 7.4)
3.7698262
Log P
3.7698262
Molar Refractivity
82.6999
Polarizability
32.707127
Polar Surface Area
34.25
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