Molecule

ID:39076

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀BrNO₄
Molecular Mass
466.3239
Exact Mass
465.05757013
Charge
0
InChI
InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKey
TVBAVBWXRDHONF-JOCHJYFZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)Br)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.2110586
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2034974
LogD (pH = 7.4)
2.0269184
Log P
5.470396
Molar Refractivity
116.8189
Polarizability
46.277344
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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