Molecule

ID:35146

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrNO₃
Molecular Mass
318.12222
Exact Mass
316.96875512
Charge
0
InChI
InChI=1S/C14H8BrNO3/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)
InChIKey
LZLBRWWWEBHEDO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccco1)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1occc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5493548
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7063624
LogD (pH = 7.4)
0.29050228
Log P
3.6505582
Molar Refractivity
72.0134
Polarizability
29.806747
Polar Surface Area
63.33
Rotatable Bonds
2
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