Molecule

ID:91309

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆IN
Molecular Mass
301.16661
Exact Mass
301.03274752
Charge
0
InChI
InChI=1S/C12H16IN/c13-12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2
InChIKey
OBPRBFCDPRYNIP-UHFFFAOYSA-N
Canonic Smiles
Ic1ccccc1CN1CCCCC1
Isomeric Smiles
N1(Cc2c(cccc2)I)CCCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6774303
LogD (pH = 7.4)
3.3251064
Log P
3.6939533
Molar Refractivity
70.1052
Polarizability
27.163446
Polar Surface Area
3.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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