Molecule

ID:5816

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅IN₂O₂
Molecular Mass
358.17487
Exact Mass
358.01782573
Charge
0
InChI
InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKey
FJDDSMSDZHURBJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
Isomeric Smiles
c1(c(CCNC(=O)C)c2c(ccc(OC)c2)[nH]1)I
Calculated Properties
JChem
Acid pKa
14.22874
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1808617
LogD (pH = 7.4)
2.1808617
Log P
2.1808617
Molar Refractivity
77.9413
Polarizability
31.739334
Polar Surface Area
54.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.89
LOG S
-4.21
Solubility (Water)
2.23e-02 g/l
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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