Molecule

ID:70415

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO
Molecular Mass
304.6106
Exact Mass
303.00255379
Charge
0
InChI
InChI=1S/C12H14BrNO.ClH/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10;/h1-4,10,14H,5-8H2;1H
InChIKey
QNFPAHLLTDNUSX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Br)C1CCNCC1.Cl
Isomeric Smiles
N1CCC(CC1)C(=O)c1ccc(cc1)Br.Cl
Calculated Properties
JChem
Acid pKa
16.556704
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.81883395
LogD (pH = 7.4)
-0.16405375
Log P
2.4032238
Molar Refractivity
64.5152
Polarizability
24.962875
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