Molecule

ID:89048

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₀I₂N₄O₅
Molecular Mass
780.39194
Exact Mass
780.03056608
Charge
0
InChI
InChI=1S/C30H30I2N4O5/c1-35(13-11-33-27(37)17-31)19-7-9-23-25(15-19)41-26-16-20(36(2)14-12-34-28(38)18-32)8-10-24(26)29(23)21-5-3-4-6-22(21)30(39)40/h3-10,15-16H,11-14,17-18H2,1-2H3,(H2-,33,34,37,38,39,40)
InChIKey
NJVSCJBMGCELCG-UHFFFAOYSA-N
Canonic Smiles
ICC(=O)NCCN(c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])cc/c(=[N+](/CCNC(=O)CI)\C)/c1)C
Isomeric Smiles
o1c2cc(ccc2c(c2c1c/c(=[N+](/C)\CCNC(=O)CI)/cc2)c1c(cccc1)C(=O)[O-])N(CCNC(=O)CI)C
Calculated Properties
JChem
Acid pKa
3.703914
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8439125
LogD (pH = 7.4)
0.8497348
Log P
0.08693782
Molar Refractivity
210.7176
Polarizability
66.61481
Polar Surface Area
113.81
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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