Molecule

ID:28127

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₅O₃S
Molecular Mass
359.40288
Exact Mass
359.10521043
Charge
0
InChI
InChI=1S/C16H17N5O3S/c1-10(15(22)23)25-16-20-12-13(17)18-9-19-14(12)21(16)7-8-24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,22,23)(H2,17,18,19)
InChIKey
GXEIYUHVXBSEDP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc2c(n1CCOc1ccccc1)ncnc2N)C
Isomeric Smiles
c1(n(c2c(n1)c(ncn2)N)CCOc1ccccc1)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4450197
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.3239109
LogD (pH = 7.4)
-0.9809911
Log P
0.8549717
Molar Refractivity
95.0065
Polarizability
36.35693
Polar Surface Area
116.15
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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