Molecule

ID:14082

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrN₂O₂
Molecular Mass
323.1851
Exact Mass
322.03168973
Charge
0
InChI
InChI=1S/C14H14N2O2.BrH/c1-2-13-14(18-10-17-13)7-12(1)9-16-8-11-3-5-15-6-4-11;/h1-7,16H,8-10H2;1H
InChIKey
VBXVSUCAKOJPLC-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)CNCc1ccc2c(c1)OCO2.Br
Isomeric Smiles
c12c(ccc(c1)CNCc1ccncc1)OCO2.Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1614728
LogD (pH = 7.4)
0.5042481
Log P
1.6616288
Molar Refractivity
67.5286
Polarizability
26.687756
Polar Surface Area
43.38
Rotatable Bonds
4
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