Molecule

ID:50615

General Information
Structure
MolImage
Molecular Formula
C₇H₅IN₂O₂
Molecular Mass
276.03127
Exact Mass
275.93957541
Charge
0
InChI
InChI=1S/C7H5IN2O2/c8-5-2-1-4-7(10-5)12-3-6(11)9-4/h1-2H,3H2,(H,9,11)
InChIKey
XGPPXLXJNTXAQP-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)ccc(n2)I
Isomeric Smiles
c1(ccc2c(n1)OCC(=O)N2)I
Calculated Properties
JChem
Acid pKa
10.843958
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0929292
LogD (pH = 7.4)
1.0927827
Log P
1.0929312
Molar Refractivity
52.0523
Polarizability
19.784029
Polar Surface Area
51.22
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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