Molecule

ID:63149

General Information
Structure
Molecular Formula
C₉H₇IN₂O₂
Molecular Mass
302.06855
Exact Mass
301.95522547
Charge
0
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)5-2-3-7-6(4-5)8(10)12-11-7/h2-4H,1H3,(H,11,12)
InChIKey
JQHYEHRKSDHNFC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)c(I)n[nH]2
Isomeric Smiles
c12c(ccc(c1)C(=O)OC)[nH]nc2I
Calculated Properties
JChem
Acid pKa
9.5911255
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2612822
LogD (pH = 7.4)
2.2585974
Log P
2.2613168
Molar Refractivity
61.169
Polarizability
24.32914
Polar Surface Area
54.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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