Molecule

ID:64270

General Information
Structure
MolImage
Molecular Formula
C₈H₉IN₂O
Molecular Mass
276.07433
Exact Mass
275.97596092
Charge
0
InChI
InChI=1S/C8H9IN2O/c1-11(2)8-6(5-12)7(9)3-4-10-8/h3-5H,1-2H3
InChIKey
BFSSIZXXDZOAQZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(I)ccnc1N(C)C
Isomeric Smiles
c1(c(nccc1I)N(C)C)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0706115
LogD (pH = 7.4)
2.0991445
Log P
2.0995216
Molar Refractivity
58.5897
Polarizability
21.398518
Polar Surface Area
33.2
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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