Molecule

ID:23895

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁IN₂O
Molecular Mass
290.10091
Exact Mass
289.99161098
Charge
0
InChI
InChI=1S/C9H11IN2O/c10-8-1-2-9(11-7-8)12-3-5-13-6-4-12/h1-2,7H,3-6H2
InChIKey
RBMHFKCAFPUVRT-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(nc1)N1CCOCC1
Isomeric Smiles
C1CN(CCO1)c1ccc(cn1)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1107743
LogD (pH = 7.4)
2.1677384
Log P
2.1685188
Molar Refractivity
61.0802
Polarizability
23.120096
Polar Surface Area
25.36
Rotatable Bonds
1
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
References
Bioactivity
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