Molecule

ID:4053

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₂N₆O₆
Molecular Mass
560.60098
Exact Mass
560.23833277
Charge
0
InChI
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22+,23-,25+,29-/m1/s1
InChIKey
FDZQGEIYGFPMOB-USBJVFBQSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)NC(=O)c1cc(OC)cc(c1)OC)n1cnc2c1ncnc2N[C@@H]1CCCc2c1cccc2
Isomeric Smiles
COc1cc(cc(OC)c1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCCc2ccccc12
Calculated Properties
JChem
Acid pKa
13.296226
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
2.062106
LogD (pH = 7.4)
2.1731663
Log P
2.174803
Molar Refractivity
150.1816
Polarizability
57.42015
Polar Surface Area
152.88
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.42
LOG S
-4.1
Solubility (Water)
4.44e-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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