Molecule

ID:67749

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₂
Molecular Mass
252.06414
Exact Mass
250.95819044
Charge
0
InChI
InChI=1S/C10H6BrNO2/c11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9/h1-5H,(H,13,14)
InChIKey
LXDXJSHQARTINV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)c(Br)ccn2
Isomeric Smiles
n1ccc(c2cc(ccc12)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.7131796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70583284
LogD (pH = 7.4)
-0.7690001
Log P
2.2772925
Molar Refractivity
54.8583
Polarizability
22.047354
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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