Molecule

ID:3746

General Information
Structure
Molecular Formula
C₂₆H₂₉N₅O₄S
Molecular Mass
507.60456
Exact Mass
507.19402543
Charge
0
InChI
InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1
InChIKey
ZUWBXGHMVKDMQO-DEOSSOPVSA-N
Canonic Smiles
O=C([C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)C
Isomeric Smiles
CC(=O)N1CCN(CC1)C(=O)[C@H](Cc1cccc(c1)C(=N)N)NS(=O)(=O)c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
10.019778
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.2831411
LogD (pH = 7.4)
-1.1542091
Log P
0.75450367
Molar Refractivity
148.3697
Polarizability
54.652355
Polar Surface Area
136.66
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.44
LOG S
-4.24
Solubility (Water)
2.95e-02 g/l
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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