Molecule

ID:45127

General Information
Structure
Molecular Formula
C₁₅H₁₅IN₂O₂
Molecular Mass
382.19627
Exact Mass
382.01782573
Charge
0
InChI
InChI=1S/C15H15IN2O2/c1-2-20-15(19)13-8-12(16)10-18-14(13)17-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,17,18)
InChIKey
VAIZNBIRHWTRIC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(I)cnc1NCc1ccccc1
Isomeric Smiles
c1(c(ncc(c1)I)NCc1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
16.308804
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.484384
LogD (pH = 7.4)
4.4864845
Log P
4.4865117
Molar Refractivity
89.1574
Polarizability
33.372173
Polar Surface Area
51.22
Rotatable Bonds
6
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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