Molecule

ID:78083

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO₂
Molecular Mass
310.18634
Exact Mass
309.03644076
Charge
0
InChI
InChI=1S/C14H16BrNO2/c1-9-5-6-12-10(7-9)11(15)8-16(12)13(17)18-14(2,3)4/h5-8H,1-4H3
InChIKey
OZMQFZLYHMJMSA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(cc2c(c1)Br)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.347242
LogD (pH = 7.4)
4.347242
Log P
4.347242
Molar Refractivity
74.508
Polarizability
29.957045
Polar Surface Area
31.23
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