Molecule
ID:51238
General Information
Molecular Formula
C₇H₇IN₂O₂
Molecular Mass
278.04715
Exact Mass
277.95522547
Charge
0
InChI
InChI=1S/C7H7IN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey
QDOSZZJIJPEKSP-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(C)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1([N+](=O)[O-])c(c(cc(c1)I)C)N
Calculated Properties
JChem
Acid pKa
15.551788
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1766696
LogD (pH = 7.4)
3.1766698
Log P
3.1766698
Molar Refractivity
56.4868
Polarizability
20.468107
Polar Surface Area
71.84
Rotatable Bonds
1
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...