Molecule

ID:1120

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₃N₃O₆S
Molecular Mass
527.63242
Exact Mass
527.20900679
Charge
0
InChI
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
InChIKey
LLJFMFZYVVLQKT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Isomeric Smiles
S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(CCN2C(=O)C(c3c(C2=O)cc(OC)cc3)(C)C)cc1
Calculated Properties
Provided by Enamine
CLogP
5.06
H Donor
2
Polar Surface Area
121.88
Rotatable Bonds
6
JChem
Polar Surface Area
121.88
H Donor
2
H Acceptors
6
Rotatable Bonds
6
Lipinski's Rule of Five
false
Log P
4.14
LogD (pH = 5.5)
3.93
LogD (pH = 7.4)
3.24
Acid pKa
5.62
Molar Refractivity
139.48
Polarizability
54.07
LOG S
-5.82
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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