Molecule

ID:2450

General Information
Structure
MolImage
Molecular Formula
C₄₉H₄₄N₈O₅
Molecular Mass
824.92426
Exact Mass
824.34346655
Charge
0
InChI
InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42+,43-,44-/m0/s1
InChIKey
UWSVAGUSMAEUKO-KWESMLHDSA-N
Canonic Smiles
O=C1N(Cc2cccc(c2)C(=O)Nc2nc3c([nH]2)cccc3)[C@H](Cc2ccccc2)[C@@H]([C@H]([C@@H](N1Cc1cccc(c1)C(=O)Nc1nc2c([nH]1)cccc2)Cc1ccccc1)O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2[nH]c3ccccc3n2)C(=O)N(Cc2cccc(c2)C(=O)Nc2[nH]c3ccccc3n2)[C@H]1Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.140751
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
8.252257
LogD (pH = 7.4)
8.244891
Log P
8.252352
Molar Refractivity
237.0002
Polarizability
91.79111
Polar Surface Area
173.77
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.59
LOG S
-5.19
Solubility (Water)
5.38e-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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