Molecule
ID:69104
General Information
Molecular Formula
C₇H₅BrN₂O
Molecular Mass
213.0314
Exact Mass
211.95852479
Charge
0
InChI
InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)
InChIKey
LHZCARQYJVMUOK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(O)n[nH]2
Isomeric Smiles
[nH]1nc(c2cc(ccc12)Br)O
Calculated Properties
JChem
Acid pKa
7.899868
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3542597
LogD (pH = 7.4)
2.2394059
Log P
2.3559525
Molar Refractivity
45.9903
Polarizability
18.040728
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...