Molecule

ID:129607

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₉N₅O₄S
Molecular Mass
507.60456
Exact Mass
507.19402543
Charge
0
InChI
InChI=1S/C26H29N5O4S/c1-33-22-12-17(13-23(34-2)24(22)35-3)25(32)28-20-7-5-4-6-19(20)21-15-31-18(16-36-26(31)29-21)14-30-10-8-27-9-11-30/h4-7,12-13,15-16,27H,8-11,14H2,1-3H3,(H,28,32)
InChIKey
SBEWVVLMFLTQFE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)Nc1ccccc1c1cn2c(n1)scc2CN1CCNCC1
Isomeric Smiles
COc1cc(cc(c1OC)OC)C(=O)Nc1ccccc1c1cn2c(csc2n1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
11.0723915
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.0621102
LogD (pH = 7.4)
0.49216616
Log P
2.2142465
Molar Refractivity
152.3753
Polarizability
54.61743
Polar Surface Area
89.36
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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