Molecule

ID:114934

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O₂
Molecular Mass
281.10536
Exact Mass
279.98473954
Charge
0
InChI
InChI=1S/C11H9BrN2O2/c1-6-4-2-3-5-7(6)9-8(12)10(11(15)16)14-13-9/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
IASGRFQFNAVZHO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1c1n[nH]c(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1c(C)cccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3861868
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0677142
LogD (pH = 7.4)
-0.23532863
Log P
3.1702635
Molar Refractivity
64.3073
Polarizability
24.986681
Polar Surface Area
65.98
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