Molecule

ID:160

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₀N₆O₆
Molecular Mass
558.5851
Exact Mass
558.22268271
Charge
0
InChI
InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
InChIKey
UQGKUQLKSCSZGY-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C
Isomeric Smiles
OC(c1nc(n(c1C(=O)OCc1oc(=O)oc1C)Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1)CCC)(C)C
Calculated Properties
JChem
Acid pKa
7.399751
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
5.5291805
LogD (pH = 7.4)
5.25633
Log P
5.5455294
Molar Refractivity
163.4584
Polarizability
58.660378
Polar Surface Area
154.34
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.31
LOG S
-4.86
Solubility (Water)
7.75e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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