Molecule
ID:121126
General Information
Molecular Formula
C₉H₁₃IN₂O₂
Molecular Mass
308.11619
Exact Mass
308.00217567
Charge
0
InChI
InChI=1S/C9H13IN2O2/c1-5(2)3-4-6-7(10)8(9(13)14)12-11-6/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
WNHMDMBQOCAODP-UHFFFAOYSA-N
Canonic Smiles
CC(CCc1n[nH]c(c1I)C(=O)O)C
Isomeric Smiles
c1(c(c(n[nH]1)CCC(C)C)I)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4085262
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.70263714
LogD (pH = 7.4)
-0.6108136
Log P
2.7920208
Molar Refractivity
63.2106
Polarizability
23.959778
Polar Surface Area
65.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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