Molecule

ID:20634

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO₃
Molecular Mass
336.18056
Exact Mass
335.01570531
Charge
0
InChI
InChI=1S/C15H14BrNO3/c1-19-15(18)8-10-2-5-12(6-3-10)20-14-7-4-11(16)9-13(14)17/h2-7,9H,8,17H2,1H3
InChIKey
ZURIDENGYAWMSH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1)Oc1ccc(cc1N)Br
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1ccc(CC(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
19.978262
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1967113
LogD (pH = 7.4)
3.1969984
Log P
3.197002
Molar Refractivity
80.6987
Polarizability
30.864624
Polar Surface Area
61.55
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