Molecule

ID:5897

General Information
Structure
Molecular Formula
C₁₄H₁₆IN₂O₆-
Molecular Mass
435.19111
Exact Mass
435.00530924
Charge
-1
InChI
InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1
InChIKey
LKGGMBQFWIIXJM-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)CCCCCNC(=O)Cc1cc(I)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1(cc([N+](=O)[O-])c(O)c(I)c1)CC(=O)NCCCCCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
4.4157596
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.0372561
LogD (pH = 7.4)
-2.065844
Log P
2.4858854
Molar Refractivity
102.3307
Polarizability
34.639336
Polar Surface Area
135.28
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-4.06
Solubility (Water)
3.95e-02 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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