Molecule

ID:32310

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈BrNO₂
Molecular Mass
348.23432
Exact Mass
347.05209082
Charge
0
InChI
InChI=1S/C17H18BrNO2/c18-13-17(20)19-15-10-4-5-11-16(15)21-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,19,20)
InChIKey
JKUDVUAUHFCLMN-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1OCCCc1ccccc1
Isomeric Smiles
N(c1c(OCCCc2ccccc2)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.12947
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.233827
LogD (pH = 7.4)
4.2338195
Log P
4.233827
Molar Refractivity
89.0895
Polarizability
33.550747
Polar Surface Area
38.33
Rotatable Bonds
7
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