Molecule

ID:47351

General Information
Structure
Molecular Formula
C₁₂H₁₇ClINO
Molecular Mass
353.62695
Exact Mass
353.00433985
Charge
0
InChI
InChI=1S/C12H16INO.ClH/c13-11-5-3-10(4-6-11)9-15-12-2-1-7-14-8-12;/h3-6,12,14H,1-2,7-9H2;1H
InChIKey
TXWVYVXTLNUSGR-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(cc1)COC1CCCNC1.Cl
Isomeric Smiles
N1CC(OCc2ccc(I)cc2)CCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3112374
LogD (pH = 7.4)
0.6775554
Log P
2.8791282
Molar Refractivity
70.9232
Polarizability
27.907396
Polar Surface Area
21.26
Rotatable Bonds
3
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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