Molecule

ID:3568

General Information
Structure
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Molecular Formula
C₄₃H₄₄ClN₃O₁₃
Molecular Mass
846.27476
Exact Mass
845.25626616
Charge
0
InChI
InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/t28-,31+,34-,35-,37+,38+,41+,43+/m1/s1
InChIKey
SAWXMTQYIIZWNU-USRAUIIXSA-N
Canonic Smiles
COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@@H](N)c2cc(c(O[C@H]3c4ccc1cc4C1=CC=C[C@@]31O[C@@H]1OC(C)(C)[C@H]([C@@H]([C@H]1O)O)N(C)C)c(c2)Cl)O
Isomeric Smiles
COc1cc2c([nH]c(=O)c(=C)o2)c(c1)C(=O)O[C@H]1COC(=O)C[C@@H](N)c2cc(O)c(O[C@H]3c4ccc1cc4C1=CC=C[C@@]31O[C@@H]1OC(C)(C)[C@H]([C@H](O)[C@H]1O)N(C)C)c(Cl)c2
Calculated Properties
JChem
Acid pKa
8.94716
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
-1.1760504
LogD (pH = 7.4)
2.1928332
Log P
3.5706706
Molar Refractivity
217.8426
Polarizability
84.294426
Polar Surface Area
217.8
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.51
LOG S
-4.98
Solubility (Water)
9.27e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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