Molecule

ID:64987

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O₂
Molecular Mass
302.06855
Exact Mass
301.95522547
Charge
0
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-6-7(4-5)11-12-8(6)10/h2-4H,1H3,(H,11,12)
InChIKey
VSXHXVGWOSYULI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]nc2I
Isomeric Smiles
c1c(cc2[nH]nc(c2c1)I)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.283968
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2612467
LogD (pH = 7.4)
2.255819
Log P
2.2613168
Molar Refractivity
61.169
Polarizability
24.332201
Polar Surface Area
54.98
Rotatable Bonds
2
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
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References
Bioactivity
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