Molecule

ID:128062

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄N₄O₅S
Molecular Mass
502.62626
Exact Mass
502.22499121
Charge
0
InChI
InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
InChIKey
AMTQCENHQIDBHQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)c(c(c1)C)S(=O)(=O)N(CCOCC(=O)N(Cc1ccc(cc1)C1=NCCN1)C)C
Isomeric Smiles
COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
Calculated Properties
JChem
Acid pKa
19.809301
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.4630299
LogD (pH = 7.4)
-0.0064807166
Log P
1.9419197
Molar Refractivity
136.8711
Polarizability
52.70929
Polar Surface Area
100.54
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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