Molecule

ID:105421

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₆N₂O₁₃
Molecular Mass
622.53304
Exact Mass
622.1434889
Charge
0
InChI
InChI=1S/C30H26N2O13/c33-21-7-5-17-27(15-3-1-2-4-16(15)30(43)44)18-6-8-22(34)20(10-32(13-25(39)40)14-26(41)42)29(18)45-28(17)19(21)9-31(11-23(35)36)12-24(37)38/h1-8,33H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKey
KCZPYBYJKRURRC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(Cc1c(=O)ccc2c1oc1c(CN(CC(=O)O)CC(=O)O)c(O)ccc1c2c1ccccc1C(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CN(CC(=O)O)Cc1c2oc3c(CN(CC(=O)O)CC(=O)O)c(=O)ccc3c(c2ccc1O)c1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
1.9029943
H Acceptors
15
H Donor
6
LogD (pH = 5.5)
-10.773108
LogD (pH = 7.4)
-16.955961
Log P
-3.7663355
Molar Refractivity
164.1523
Polarizability
58.18366
Polar Surface Area
239.51
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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