Molecule

ID:51693

General Information
Structure
MolImage
Molecular Formula
C₈H₇IN₂O₂
Molecular Mass
290.05785
Exact Mass
289.95522547
Charge
0
InChI
InChI=1S/C8H7IN2O2/c1-4-2-5-8(11-7(4)9)13-3-6(12)10-5/h2H,3H2,1H3,(H,10,12)
InChIKey
MPLOVKMRKOUOTK-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(c(n2)I)C
Isomeric Smiles
c1(c(cc2c(n1)OCC(=O)N2)C)I
Calculated Properties
JChem
Acid pKa
10.844737
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6063504
LogD (pH = 7.4)
1.6062044
Log P
1.6063526
Molar Refractivity
57.0935
Polarizability
21.50417
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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