Molecule

ID:1416

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄IN₃O₂
Molecular Mass
513.37073
Exact Mass
513.09132502
Charge
0
InChI
InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1
InChIKey
QNURTFDBHAQRSI-HNNXBMFYSA-N
Canonic Smiles
O=C1NN=C([C@H](C1)C)c1ccc(cc1)NC1=C(Cc2cccc(c2)I)C(=O)CCC1
Isomeric Smiles
C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1
Calculated Properties
JChem
Acid pKa
11.787395
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.5684075
LogD (pH = 7.4)
4.5684705
Log P
4.568487
Molar Refractivity
129.943
Polarizability
48.458595
Polar Surface Area
70.56
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.78
LOG S
-5.33
Solubility (Water)
2.39e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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