Molecule

ID:60104

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₄O₅S
Molecular Mass
370.42398
Exact Mass
370.13109082
Charge
0
InChI
InChI=1S/C15H22N4O5S/c1-17-11-13(10-16-17)12-18(14(20)4-5-15(21)22)8-9-25(23,24)19-6-2-3-7-19/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,21,22)/b5-4+
InChIKey
JZRVNONSWDREOB-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCC1)CCN(C(=O)/C=C/C(=O)O)Cc1cn(nc1)C
Calculated Properties
JChem
Acid pKa
2.9929748
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.4712064
LogD (pH = 7.4)
-4.431426
Log P
-1.2447944
Molar Refractivity
103.2947
Polarizability
35.380802
Polar Surface Area
112.81
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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