Molecule

ID:47901

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂
Molecular Mass
267.1649
Exact Mass
266.04186049
Charge
0
InChI
InChI=1S/C12H15BrN2/c1-3-7-15(8-4-2)12-6-5-10(13)9-11(12)14/h3-6,9H,1-2,7-8,14H2
InChIKey
VXPGJAPXBAQENG-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cc1N)Br)CC=C
Isomeric Smiles
c1(c(ccc(c1)Br)N(CC=C)CC=C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.480357
LogD (pH = 7.4)
3.4835749
Log P
3.4836159
Molar Refractivity
71.1352
Polarizability
25.864807
Polar Surface Area
29.26
Rotatable Bonds
5
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