Molecule

ID:1144

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₇N₅O₅S
Molecular Mass
449.52388
Exact Mass
449.17328999
Charge
0
InChI
InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)
InChIKey
ZKUDBRCEOBOWLF-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1
Isomeric Smiles
S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(CCNC(=O)c2noc(c2)C)cc1
Calculated Properties
JChem
Acid pKa
4.066667
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.59831023
LogD (pH = 7.4)
0.49457988
Log P
1.4359764
Molar Refractivity
115.8573
Polarizability
44.381973
Polar Surface Area
133.64
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.57
LOG S
-3.64
Solubility (Water)
1.03e-01 g/l
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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