Molecule

ID:51882

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2
InChIKey
SKFLKCLXNZFRNN-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1Br)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)CO)Br)[O-]
Calculated Properties
JChem
Acid pKa
14.550638
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9146329
LogD (pH = 7.4)
1.9146328
Log P
1.9146329
Molar Refractivity
47.8214
Polarizability
17.699991
Polar Surface Area
66.05
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