Molecule
ID:33718
General Information
Molecular Formula
C₁₆H₁₇IN₂O₃
Molecular Mass
412.22225
Exact Mass
412.02839041
Charge
0
InChI
InChI=1S/C16H17IN2O3/c1-10-16(17)11(2)19(18-10)9-13-8-12(5-7-15(20)21)4-6-14(13)22-3/h4-8H,9H2,1-3H3,(H,20,21)/b7-5+
InChIKey
NQWQFTPGGNJHBI-FNORWQNLSA-N
Canonic Smiles
COc1ccc(cc1Cn1nc(c(c1C)I)C)/C=C/C(=O)O
Isomeric Smiles
n1(nc(c(c1C)I)C)Cc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.7113988
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.507545
LogD (pH = 7.4)
0.05256933
Log P
3.0777335
Molar Refractivity
106.1428
Polarizability
35.580997
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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